1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone

C30H31Br2ClN4O — CID 15435443

IUPAC1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone
SMILESO=C(C[C@@H]1CCN(c2ccncc2)C1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C30H31Br2ClN4O/c31-23-14-22-2-1-21-15-24(33)16-26(32)28(21)29(30(22)35-17-23)20-6-11-36(12-7-20)27(38)13-19-5-10-37(18-19)25-3-8-34-9-4-25/h3-4,8-9,14-17,19-20,29H,1-2,5-7,10-13,18H2/t19-,29+/m0/s1
InChIKeyYPZMJKOSHPAOOP-ADXZGYQBSA-N
MW658.87 g/mol
LogP7.04
Rot. Bonds4

About 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone

1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone (PubChem CID 15435443) has the molecular formula C30H31Br2ClN4O and a molecular weight of 658.87 g/mol. Its IUPAC name is 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone
PubChem CID15435443
Molecular FormulaC30H31Br2ClN4O
Molecular Weight658.87 g/mol
Exact Mass656.06
IUPAC Name1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone
SMILESO=C(C[C@@H]1CCN(c2ccncc2)C1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C30H31Br2ClN4O/c31-23-14-22-2-1-21-15-24(33)16-26(32)28(21)29(30(22)35-17-23)20-6-11-36(12-7-20)27(38)13-19-5-10-37(18-19)25-3-8-34-9-4-25/h3-4,8-9,14-17,19-20,29H,1-2,5-7,10-13,18H2/t19-,29+/m0/s1
InChIKeyYPZMJKOSHPAOOP-ADXZGYQBSA-N
XLogP7.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone (CID 15435443) is 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone is O=C(C[C@@H]1CCN(c2ccncc2)C1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.
What is the InChIKey of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone?
The InChIKey is YPZMJKOSHPAOOP-ADXZGYQBSA-N. The full InChI is InChI=1S/C30H31Br2ClN4O/c31-23-14-22-2-1-21-15-24(33)16-26(32)28(21)29(30(22)35-17-23)20-6-11-36(12-7-20)27(38)13-19-5-10-37(18-19)25-3-8-34-9-4-25/h3-4,8-9,14-17,19-20,29H,1-2,5-7,10-13,18H2/t19-,29+/m0/s1.
What are the key properties of 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone?
1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone has a molecular weight of 658.87 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 15435443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).