6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile

C22H19N5O — CID 175644500

About 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile

6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile (PubChem CID 175644500) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile
• PubChem CID: 175644500
• Molecular Formula: C22H19N5O
• Molecular Weight: 369.43 g/mol
• Exact Mass: 369.16
• IUPAC Name: 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile
• SMILES: N#Cc1cccc(N2C[C@@H]3C[C@H](C2)c2cc(-c4ccccn4)cc(=O)n2C3)n1
• InChI: InChI=1S/C22H19N5O/c23-11-18-4-3-6-21(25-18)26-12-15-8-17(14-26)20-9-16(10-22(28)27(20)13-15)19-5-1-2-7-24-19/h1-7,9-10,15,17H,8,12-14H2/t15-,17+/m0/s1
• InChIKey: QYYGABRDFVIENT-DOTOQJQBSA-N
• XLogP: 2.80
• TPSA: 74.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.43
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile?

The IUPAC name of 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile (CID 175644500) is 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile?

The canonical SMILES for 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile is N#Cc1cccc(N2C[C@@H]3C[C@H](C2)c2cc(-c4ccccn4)cc(=O)n2C3)n1.

What is the InChIKey of 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile?

The InChIKey is QYYGABRDFVIENT-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H19N5O/c23-11-18-4-3-6-21(25-18)26-12-15-8-17(14-26)20-9-16(10-22(28)27(20)13-15)19-5-1-2-7-24-19/h1-7,9-10,15,17H,8,12-14H2/t15-,17+/m0/s1.

What are the key properties of 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile?

6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile has a molecular weight of 369.43 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,9S)-6-oxo-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 175644500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).