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

C30H26ClN5O — CID 92873887

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

(9S)-9-(4-chlorophenyl)-5-methyl-N-(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 92873887) has the molecular formula C30H26ClN5O and a molecular weight of 508.03 g/mol. Its IUPAC name is (9S)-9-(4-chlorophenyl)-5-methyl-N-(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: (9S)-9-(4-chlorophenyl)-5-methyl-N-(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: 92873887
• Molecular Formula: C30H26ClN5O
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.18
• IUPAC Name: (9S)-9-(4-chlorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C30H26ClN5O/c1-20-8-6-9-24(18-20)32-30(37)35-19-26-21(2)33-36(25-10-4-3-5-11-25)29(26)34-17-7-12-27(34)28(35)22-13-15-23(31)16-14-22/h3-18,28H,19H2,1-2H3,(H,32,37)/t28-/m0/s1
• InChIKey: MCIWIJPGULGLBM-NDEPHWFRSA-N
• XLogP: 7.07
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-chlorophenyl)-5-methyl-N-(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 (9S)-9-(4-chlorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92873887) is (9S)-9-(4-chlorophenyl)-5-methyl-N-(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 (9S)-9-(4-chlorophenyl)-5-methyl-N-(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 (9S)-9-(4-chlorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(Cl)cc2)c1.

What is the InChIKey of (9S)-9-(4-chlorophenyl)-5-methyl-N-(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 MCIWIJPGULGLBM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H26ClN5O/c1-20-8-6-9-24(18-20)32-30(37)35-19-26-21(2)33-36(25-10-4-3-5-11-25)29(26)34-17-7-12-27(34)28(35)22-13-15-23(31)16-14-22/h3-18,28H,19H2,1-2H3,(H,32,37)/t28-/m0/s1.

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

(9S)-9-(4-chlorophenyl)-5-methyl-N-(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 508.03 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(4-chlorophenyl)-5-methyl-N-(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 92873887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).