3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

C30H26N4O — CID 40533517

IUPAC3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccc(-c4ccccn4)cc3)C2)c1
InChIInChI=1S/C30H26N4O/c31-16-22-4-3-5-25(14-22)27-11-12-29-26-15-23(19-34(29)30(27)35)18-33(20-26)17-21-7-9-24(10-8-21)28-6-1-2-13-32-28/h1-14,23,26H,15,17-20H2/t23-,26+/m0/s1
InChIKeyDQVPBDUFPKDICT-JYFHCDHNSA-N
MW458.57 g/mol
LogP5.07
Rot. Bonds4

About 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (PubChem CID 40533517) has the molecular formula C30H26N4O and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
PubChem CID40533517
Molecular FormulaC30H26N4O
Molecular Weight458.57 g/mol
Exact Mass458.21
IUPAC Name3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccc(-c4ccccn4)cc3)C2)c1
InChIInChI=1S/C30H26N4O/c31-16-22-4-3-5-25(14-22)27-11-12-29-26-15-23(19-34(29)30(27)35)18-33(20-26)17-21-7-9-24(10-8-21)28-6-1-2-13-32-28/h1-14,23,26H,15,17-20H2/t23-,26+/m0/s1
InChIKeyDQVPBDUFPKDICT-JYFHCDHNSA-N
XLogP5.07
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?
The IUPAC name of 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (CID 40533517) is 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.
What is the SMILES notation for 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?
The canonical SMILES for 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccc(-c4ccccn4)cc3)C2)c1.
What is the InChIKey of 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?
The InChIKey is DQVPBDUFPKDICT-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H26N4O/c31-16-22-4-3-5-25(14-22)27-11-12-29-26-15-23(19-34(29)30(27)35)18-33(20-26)17-21-7-9-24(10-8-21)28-6-1-2-13-32-28/h1-14,23,26H,15,17-20H2/t23-,26+/m0/s1.
What are the key properties of 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?
3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile has a molecular weight of 458.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is sourced from PubChem (CID 40533517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).