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

C31H28ClN5O2 — CID 98224876

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

(9R)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 98224876) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is (9R)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-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)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 98224876
• Molecular Formula: C31H28ClN5O2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.19
• IUPAC Name: (9R)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1cccc(C)c1
• InChI: InChI=1S/C31H28ClN5O2/c1-20-9-7-10-22(17-20)29-27-13-8-16-35(27)30-25(21(2)34-37(30)24-11-5-4-6-12-24)19-36(29)31(38)33-26-18-23(32)14-15-28(26)39-3/h4-18,29H,19H2,1-3H3,(H,33,38)/t29-/m1/s1
• InChIKey: WZRPOHJDWHVWAG-GDLZYMKVSA-N
• XLogP: 7.08
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-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)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98224876) is (9R)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-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)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-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)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is COc1ccc(Cl)cc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1cccc(C)c1.

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

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

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

(9R)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-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 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-(5-chloro-2-methoxyphenyl)-5-methyl-9-(3-methylphenyl)-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 98224876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).