(1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C25H28N4O2 — CID 11912163

About (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 11912163) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 11912163
• Molecular Formula: C25H28N4O2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.22
• IUPAC Name: (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)c1
• InChI: InChI=1S/C25H28N4O2/c26-13-17-5-4-6-19(11-17)22-9-10-23-20-12-18(15-29(23)24(22)30)14-28(16-20)25(31)27-21-7-2-1-3-8-21/h4-6,9-11,18,20-21H,1-3,7-8,12,14-16H2,(H,27,31)/t18-,20+/m0/s1
• InChIKey: WAMFJPVQJDIPLC-AZUAARDMSA-N
• XLogP: 3.85
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 11912163) is (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)c1.

What is the InChIKey of (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is WAMFJPVQJDIPLC-AZUAARDMSA-N. The full InChI is InChI=1S/C25H28N4O2/c26-13-17-5-4-6-19(11-17)22-9-10-23-20-12-18(15-29(23)24(22)30)14-28(16-20)25(31)27-21-7-2-1-3-8-21/h4-6,9-11,18,20-21H,1-3,7-8,12,14-16H2,(H,27,31)/t18-,20+/m0/s1.

What are the key properties of (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-(3-cyanophenyl)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 11912163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).