(9R)-9-(3-chlorophenyl)-N-(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

C30H26ClN5O2 — CID 92874582

About (9R)-9-(3-chlorophenyl)-N-(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

(9R)-9-(3-chlorophenyl)-N-(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 92874582) has the molecular formula C30H26ClN5O2 and a molecular weight of 524.02 g/mol. Its IUPAC name is (9R)-9-(3-chlorophenyl)-N-(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: (9R)-9-(3-chlorophenyl)-N-(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: 92874582
• Molecular Formula: C30H26ClN5O2
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.18
• IUPAC Name: (9R)-9-(3-chlorophenyl)-N-(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(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@H]2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C30H26ClN5O2/c1-20-26-19-35(30(37)32-23-13-15-25(38-2)16-14-23)28(21-8-6-9-22(31)18-21)27-12-7-17-34(27)29(26)36(33-20)24-10-4-3-5-11-24/h3-18,28H,19H2,1-2H3,(H,32,37)/t28-/m1/s1
• InChIKey: IYBZHEBHBPAYSX-MUUNZHRXSA-N
• XLogP: 6.77
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	6.77
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-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 (9R)-9-(3-chlorophenyl)-N-(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 92874582) is (9R)-9-(3-chlorophenyl)-N-(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 (9R)-9-(3-chlorophenyl)-N-(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 (9R)-9-(3-chlorophenyl)-N-(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(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-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 IYBZHEBHBPAYSX-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H26ClN5O2/c1-20-26-19-35(30(37)32-23-13-15-25(38-2)16-14-23)28(21-8-6-9-22(31)18-21)27-12-7-17-34(27)29(26)36(33-20)24-10-4-3-5-11-24/h3-18,28H,19H2,1-2H3,(H,32,37)/t28-/m1/s1.

What are the key properties of (9R)-9-(3-chlorophenyl)-N-(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?

(9R)-9-(3-chlorophenyl)-N-(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 524.02 g/mol, XLogP of 6.77, 4 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-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 92874582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).