(9S)-N,9-bis(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

C31H29N5O3 — CID 92892385

About (9S)-N,9-bis(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,9-bis(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 92892385) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is (9S)-N,9-bis(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,9-bis(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: 92892385
• Molecular Formula: C31H29N5O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.23
• IUPAC Name: (9S)-N,9-bis(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(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H29N5O3/c1-21-27-20-35(31(37)32-23-13-17-26(39-3)18-14-23)29(22-11-15-25(38-2)16-12-22)28-10-7-19-34(28)30(27)36(33-21)24-8-5-4-6-9-24/h4-19,29H,20H2,1-3H3,(H,32,37)/t29-/m0/s1
• InChIKey: UWQWPXFYZYXKFY-LJAQVGFWSA-N
• XLogP: 6.13
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S)-N,9-bis(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,9-bis(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 92892385) is (9S)-N,9-bis(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,9-bis(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,9-bis(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(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(OC)cc2)cc1.

What is the InChIKey of (9S)-N,9-bis(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 UWQWPXFYZYXKFY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-21-27-20-35(31(37)32-23-13-17-26(39-3)18-14-23)29(22-11-15-25(38-2)16-12-22)28-10-7-19-34(28)30(27)36(33-21)24-8-5-4-6-9-24/h4-19,29H,20H2,1-3H3,(H,32,37)/t29-/m0/s1.

What are the key properties of (9S)-N,9-bis(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,9-bis(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 519.61 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N,9-bis(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 92892385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).