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

C31H29ClN6O — CID 98225520

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

(9R)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-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 98225520) has the molecular formula C31H29ClN6O and a molecular weight of 537.07 g/mol. Its IUPAC name is (9R)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-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)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-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: 98225520
• Molecular Formula: C31H29ClN6O
• Molecular Weight: 537.07 g/mol
• Exact Mass: 536.21
• IUPAC Name: (9R)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccccc1Cl)[C@H](c1ccc(N(C)C)cc1)c1cccn1-2
• InChI: InChI=1S/C31H29ClN6O/c1-21-25-20-37(31(39)33-27-13-8-7-12-26(27)32)29(22-15-17-23(18-16-22)35(2)3)28-14-9-19-36(28)30(25)38(34-21)24-10-5-4-6-11-24/h4-19,29H,20H2,1-3H3,(H,33,39)/t29-/m1/s1
• InChIKey: WCIQJJWHUBTVNY-GDLZYMKVSA-N
• XLogP: 6.83
• TPSA: 58.33 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	537.07
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-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)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 98225520) is (9R)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-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)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-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)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccccc1Cl)[C@H](c1ccc(N(C)C)cc1)c1cccn1-2.

What is the InChIKey of (9R)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-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 WCIQJJWHUBTVNY-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29ClN6O/c1-21-25-20-37(31(39)33-27-13-8-7-12-26(27)32)29(22-15-17-23(18-16-22)35(2)3)28-14-9-19-36(28)30(25)38(34-21)24-10-5-4-6-11-24/h4-19,29H,20H2,1-3H3,(H,33,39)/t29-/m1/s1.

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

(9R)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-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 537.07 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-(2-chlorophenyl)-9-[4-(dimethylamino)phenyl]-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 98225520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).