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

C31H28ClN5O2 — CID 98330663

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

(9S)-N-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 98330663) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is (9S)-N-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-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-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 98330663
• Molecular Formula: C31H28ClN5O2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.19
• IUPAC Name: (9S)-N-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(Cl)c1)[C@@H](c1ccc(OC)cc1)c1cccn1-2
• InChI: InChI=1S/C31H28ClN5O2/c1-3-27-26-20-36(31(38)33-23-10-7-9-22(32)19-23)29(21-14-16-25(39-2)17-15-21)28-13-8-18-35(28)30(26)37(34-27)24-11-5-4-6-12-24/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m0/s1
• InChIKey: PDKBATVOYDWFMJ-LJAQVGFWSA-N
• XLogP: 7.02
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-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-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98330663) is (9S)-N-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-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-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-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-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(Cl)c1)[C@@H](c1ccc(OC)cc1)c1cccn1-2.

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

The InChIKey is PDKBATVOYDWFMJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28ClN5O2/c1-3-27-26-20-36(31(38)33-23-10-7-9-22(32)19-23)29(21-14-16-25(39-2)17-15-21)28-13-8-18-35(28)30(26)37(34-27)24-11-5-4-6-12-24/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m0/s1.

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

(9S)-N-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-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 538.05 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(3-chlorophenyl)-5-ethyl-9-(4-methoxyphenyl)-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 98330663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).