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

C28H28ClN5O — CID 92892191

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

(9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92892191) has the molecular formula C28H28ClN5O and a molecular weight of 486.02 g/mol. Its IUPAC name is (9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 92892191
• Molecular Formula: C28H28ClN5O
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.20
• IUPAC Name: (9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-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)NC1CCCC1)[C@@H](c1ccc(Cl)cc1)c1cccn1-2
• InChI: InChI=1S/C28H28ClN5O/c1-19-24-18-33(28(35)30-22-8-5-6-9-22)26(20-13-15-21(29)16-14-20)25-12-7-17-32(25)27(24)34(31-19)23-10-3-2-4-11-23/h2-4,7,10-17,22,26H,5-6,8-9,18H2,1H3,(H,30,35)/t26-/m0/s1
• InChIKey: IQWDJNNWTZCSNW-SANMLTNESA-N
• XLogP: 6.18
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92892191) is (9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-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)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The canonical SMILES for (9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-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)NC1CCCC1)[C@@H](c1ccc(Cl)cc1)c1cccn1-2.

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

The InChIKey is IQWDJNNWTZCSNW-SANMLTNESA-N. The full InChI is InChI=1S/C28H28ClN5O/c1-19-24-18-33(28(35)30-22-8-5-6-9-22)26(20-13-15-21(29)16-14-20)25-12-7-17-32(25)27(24)34(31-19)23-10-3-2-4-11-23/h2-4,7,10-17,22,26H,5-6,8-9,18H2,1H3,(H,30,35)/t26-/m0/s1.

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

(9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 92892191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).