(9S)-N-benzyl-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

C31H29N5O2 — CID 92892395

About (9S)-N-benzyl-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

(9S)-N-benzyl-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 92892395) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is (9S)-N-benzyl-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: (9S)-N-benzyl-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: 92892395
• Molecular Formula: C31H29N5O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.23
• IUPAC Name: (9S)-N-benzyl-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)NCc2ccccc2)cc1
• InChI: InChI=1S/C31H29N5O2/c1-22-27-21-35(31(37)32-20-23-10-5-3-6-11-23)29(24-15-17-26(38-2)18-16-24)28-14-9-19-34(28)30(27)36(33-22)25-12-7-4-8-13-25/h3-19,29H,20-21H2,1-2H3,(H,32,37)/t29-/m0/s1
• InChIKey: LYAZMBMBOGRHMH-LJAQVGFWSA-N
• XLogP: 5.79
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S)-N-benzyl-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 (9S)-N-benzyl-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 92892395) is (9S)-N-benzyl-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 (9S)-N-benzyl-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 (9S)-N-benzyl-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)NCc2ccccc2)cc1.

What is the InChIKey of (9S)-N-benzyl-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 LYAZMBMBOGRHMH-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-22-27-21-35(31(37)32-20-23-10-5-3-6-11-23)29(24-15-17-26(38-2)18-16-24)28-14-9-19-34(28)30(27)36(33-22)25-12-7-4-8-13-25/h3-19,29H,20-21H2,1-2H3,(H,32,37)/t29-/m0/s1.

What are the key properties of (9S)-N-benzyl-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?

(9S)-N-benzyl-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 503.61 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-benzyl-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 92892395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).