(9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C32H37N5O — CID 92874223

About (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

(9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92874223) has the molecular formula C32H37N5O and a molecular weight of 507.68 g/mol. Its IUPAC name is (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 92874223
• Molecular Formula: C32H37N5O
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.30
• IUPAC Name: (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2c1CN(C(=O)NC1CCCCC1)[C@@H](c1ccc(C(C)C)cc1)c1cccn1-2
• InChI: InChI=1S/C32H37N5O/c1-22(2)24-16-18-25(19-17-24)30-29-15-10-20-35(29)31-28(23(3)34-37(31)27-13-8-5-9-14-27)21-36(30)32(38)33-26-11-6-4-7-12-26/h5,8-10,13-20,22,26,30H,4,6-7,11-12,21H2,1-3H3,(H,33,38)/t30-/m0/s1
• InChIKey: UMPQFVDKTOKUGS-PMERELPUSA-N
• XLogP: 7.04
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The IUPAC name of (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874223) is (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

What is the SMILES notation for (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The canonical SMILES for (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1nn(-c2ccccc2)c2c1CN(C(=O)NC1CCCCC1)[C@@H](c1ccc(C(C)C)cc1)c1cccn1-2.

What is the InChIKey of (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The InChIKey is UMPQFVDKTOKUGS-PMERELPUSA-N. The full InChI is InChI=1S/C32H37N5O/c1-22(2)24-16-18-25(19-17-24)30-29-15-10-20-35(29)31-28(23(3)34-37(31)27-13-8-5-9-14-27)21-36(30)32(38)33-26-11-6-4-7-12-26/h5,8-10,13-20,22,26,30H,4,6-7,11-12,21H2,1-3H3,(H,33,38)/t30-/m0/s1.

What are the key properties of (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

(9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 507.68 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 92874223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).