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

C29H31N5O2 — CID 92892402

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

(9R)-N-cyclopentyl-9-(4-methoxyphenyl)-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 92892402) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (9R)-N-cyclopentyl-9-(4-methoxyphenyl)-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: (9R)-N-cyclopentyl-9-(4-methoxyphenyl)-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: 92892402
• Molecular Formula: C29H31N5O2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.25
• IUPAC Name: (9R)-N-cyclopentyl-9-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: COc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C29H31N5O2/c1-20-25-19-33(29(35)30-22-9-6-7-10-22)27(21-14-16-24(36-2)17-15-21)26-13-8-18-32(26)28(25)34(31-20)23-11-4-3-5-12-23/h3-5,8,11-18,22,27H,6-7,9-10,19H2,1-2H3,(H,30,35)/t27-/m1/s1
• InChIKey: LGAWQSPSDYAMEI-HHHXNRCGSA-N
• XLogP: 5.54
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9R)-N-cyclopentyl-9-(4-methoxyphenyl)-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 (9R)-N-cyclopentyl-9-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92892402) is (9R)-N-cyclopentyl-9-(4-methoxyphenyl)-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 (9R)-N-cyclopentyl-9-(4-methoxyphenyl)-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 (9R)-N-cyclopentyl-9-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is COc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NC2CCCC2)cc1.

What is the InChIKey of (9R)-N-cyclopentyl-9-(4-methoxyphenyl)-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 LGAWQSPSDYAMEI-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-20-25-19-33(29(35)30-22-9-6-7-10-22)27(21-14-16-24(36-2)17-15-21)26-13-8-18-32(26)28(25)34(31-20)23-11-4-3-5-12-23/h3-5,8,11-18,22,27H,6-7,9-10,19H2,1-2H3,(H,30,35)/t27-/m1/s1.

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

(9R)-N-cyclopentyl-9-(4-methoxyphenyl)-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 481.60 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-cyclopentyl-9-(4-methoxyphenyl)-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 92892402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).