Olcegepant

CAS Registry Number®

204697-65-4
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CAS Name

Olcegepant

Molecular Formula

C38H47Br2N9O5

Molecular Mass

869.65

Cite this Page

Olcegepant.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=204697-65-4 (retrieved 2024-04-20) (CAS RN: 204697-65-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1

InChIKey

InChIKey=ITIXDWVDFFXNEG-JHOUSYSJSA-N

SMILES

O=C1N(CC=2C(N1)=CC=CC2)C3CCN(C(N[C@H](CC4=CC(Br)=C(O)C(Br)=C4)C(N[C@H](C(=O)N5CCN(CC5)C=6C=CN=CC6)CCCCN)=O)=O)CC3

Canonical SMILES

O=C(NC(C(=O)NC(C(=O)N1CCN(C=2C=CN=CC2)CC1)CCCCN)CC3=CC(Br)=C(O)C(Br)=C3)N4CCC(N5C(=O)NC=6C=CC=CC6C5)CC4

Other Names for this Substance

  • Piperazine, 1-[3,5-dibromo-N-[[4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-1-piperidinyl]carbonyl]-D-tyrosyl-L-lysyl]-4-(4-pyridinyl)-
  • 1-Piperidinecarboxamide, N-[2-[[5-amino-1-[[4-(4-pyridinyl)-1-piperazinyl]carbonyl]pentyl]amino]-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-oxoethyl]-4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-, [R-(R*,S*)]-
  • 1-Piperidinecarboxamide, N-[(1R)-2-[[(1S)-5-amino-1-[[4-(4-pyridinyl)-1-piperazinyl]carbonyl]pentyl]amino]-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-oxoethyl]-4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-
  • 1-[3,5-Dibromo-N-[[4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-1-piperidinyl]carbonyl]-D-tyrosyl-L-lysyl]-4-(4-pyridinyl)piperazine
  • BIBN 4096BS

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Deleted or Replaced CAS Registry Numbers

502641-03-4

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