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

C31H28ClN5O2 — CID 98330936

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

(9S)-N-(2-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 98330936) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is (9S)-N-(2-chlorophenyl)-5-ethyl-9-(3-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-(2-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 98330936
• Molecular Formula: C31H28ClN5O2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.19
• IUPAC Name: (9S)-N-(2-chlorophenyl)-5-ethyl-9-(3-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)Nc1ccccc1Cl)[C@@H](c1cccc(OC)c1)c1cccn1-2
• InChI: InChI=1S/C31H28ClN5O2/c1-3-26-24-20-36(31(38)33-27-16-8-7-15-25(27)32)29(21-11-9-14-23(19-21)39-2)28-17-10-18-35(28)30(24)37(34-26)22-12-5-4-6-13-22/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m0/s1
• InChIKey: WFCKGQFIRVWCCQ-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-(2-chlorophenyl)-5-ethyl-9-(3-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-(2-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98330936) is (9S)-N-(2-chlorophenyl)-5-ethyl-9-(3-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-(2-chlorophenyl)-5-ethyl-9-(3-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-(2-chlorophenyl)-5-ethyl-9-(3-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)Nc1ccccc1Cl)[C@@H](c1cccc(OC)c1)c1cccn1-2.

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

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

(9S)-N-(2-chlorophenyl)-5-ethyl-9-(3-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-(2-chlorophenyl)-5-ethyl-9-(3-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 98330936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).