4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

C29H27N5O2 — CID 7051672

About 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (PubChem CID 7051672) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• PubChem CID: 7051672
• Molecular Formula: C29H27N5O2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.22
• IUPAC Name: 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• SMILES: Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(C#N)cc4)c(=O)n2C3)c2ccccc21
• InChI: InChI=1S/C29H27N5O2/c1-32-16-23(24-4-2-3-5-27(24)32)18-33-14-20-12-22(17-33)26-11-10-25(29(36)34(26)15-20)31-28(35)21-8-6-19(13-30)7-9-21/h2-11,16,20,22H,12,14-15,17-18H2,1H3,(H,31,35)/t20-,22+/m0/s1
• InChIKey: SKXGYZKZLNHMFT-RBBKRZOGSA-N
• XLogP: 4.08
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The IUPAC name of 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (CID 7051672) is 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The canonical SMILES for 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(C#N)cc4)c(=O)n2C3)c2ccccc21.

What is the InChIKey of 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The InChIKey is SKXGYZKZLNHMFT-RBBKRZOGSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-32-16-23(24-4-2-3-5-27(24)32)18-33-14-20-12-22(17-33)26-11-10-25(29(36)34(26)15-20)31-28(35)21-8-6-19(13-30)7-9-21/h2-11,16,20,22H,12,14-15,17-18H2,1H3,(H,31,35)/t20-,22+/m0/s1.

What are the key properties of 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide has a molecular weight of 477.57 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is sourced from PubChem (CID 7051672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).