(9S)-N-(2,5-dimethoxyphenyl)-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

C32H31N5O4 — CID 98218568

About (9S)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 98218568) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is (9S)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 98218568
• Molecular Formula: C32H31N5O4
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.24
• IUPAC Name: (9S)-N-(2,5-dimethoxyphenyl)-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)Nc2cc(OC)ccc2OC)cc1
• InChI: InChI=1S/C32H31N5O4/c1-21-26-20-36(32(38)33-27-19-25(40-3)16-17-29(27)41-4)30(22-12-14-24(39-2)15-13-22)28-11-8-18-35(28)31(26)37(34-21)23-9-6-5-7-10-23/h5-19,30H,20H2,1-4H3,(H,33,38)/t30-/m0/s1
• InChIKey: LPGNWDDDDINNDK-PMERELPUSA-N
• XLogP: 6.13
• TPSA: 82.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 98218568) is (9S)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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)Nc2cc(OC)ccc2OC)cc1.

What is the InChIKey of (9S)-N-(2,5-dimethoxyphenyl)-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 LPGNWDDDDINNDK-PMERELPUSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-21-26-20-36(32(38)33-27-19-25(40-3)16-17-29(27)41-4)30(22-12-14-24(39-2)15-13-22)28-11-8-18-35(28)31(26)37(34-21)23-9-6-5-7-10-23/h5-19,30H,20H2,1-4H3,(H,33,38)/t30-/m0/s1.

What are the key properties of (9S)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 549.63 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(2,5-dimethoxyphenyl)-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 98218568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).