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

C31H28ClN5O2 — CID 98225128

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

(9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-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 98225128) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is (9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-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: (9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-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: 98225128
• Molecular Formula: C31H28ClN5O2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.19
• IUPAC Name: (9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCOc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@H]2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C31H28ClN5O2/c1-3-39-26-16-14-24(15-17-26)33-31(38)36-20-27-21(2)34-37(25-11-5-4-6-12-25)30(27)35-18-8-13-28(35)29(36)22-9-7-10-23(32)19-22/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m1/s1
• InChIKey: HMPNXOGIUDRWTD-GDLZYMKVSA-N
• XLogP: 7.16
• 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	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-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 (9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98225128) is (9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-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 (9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-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 (9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCOc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@H]2c2cccc(Cl)c2)cc1.

What is the InChIKey of (9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-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 HMPNXOGIUDRWTD-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H28ClN5O2/c1-3-39-26-16-14-24(15-17-26)33-31(38)36-20-27-21(2)34-37(25-11-5-4-6-12-25)30(27)35-18-8-13-28(35)29(36)22-9-7-10-23(32)19-22/h4-19,29H,3,20H2,1-2H3,(H,33,38)/t29-/m1/s1.

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

(9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-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 538.05 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-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 98225128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).