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

C25H23N5O2 — CID 7155729

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

3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile (PubChem CID 7155729) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile
• PubChem CID: 7155729
• Molecular Formula: C25H23N5O2
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.19
• IUPAC Name: 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile
• SMILES: N#Cc1cccc(CNc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccn3)C2)c1
• InChI: InChI=1S/C25H23N5O2/c26-12-17-4-3-5-18(10-17)13-28-22-7-8-23-20-11-19(15-30(23)25(22)32)14-29(16-20)24(31)21-6-1-2-9-27-21/h1-10,19-20,28H,11,13-16H2/t19-,20+/m0/s1
• InChIKey: GFOLWHUJNWOTQR-VQTJNVASSA-N
• XLogP: 2.99
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile?

The IUPAC name of 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile (CID 7155729) is 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile.

What is the SMILES notation for 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile?

The canonical SMILES for 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile is N#Cc1cccc(CNc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccn3)C2)c1.

What is the InChIKey of 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile?

The InChIKey is GFOLWHUJNWOTQR-VQTJNVASSA-N. The full InChI is InChI=1S/C25H23N5O2/c26-12-17-4-3-5-18(10-17)13-28-22-7-8-23-20-11-19(15-30(23)25(22)32)14-29(16-20)24(31)21-6-1-2-9-27-21/h1-10,19-20,28H,11,13-16H2/t19-,20+/m0/s1.

What are the key properties of 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile?

3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile has a molecular weight of 425.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 7155729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).