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

C32H30ClN5O — CID 98330897

About (9R)-N-(5-chloro-2-methylphenyl)-5-ethyl-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-methylphenyl)-5-ethyl-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 98330897) has the molecular formula C32H30ClN5O and a molecular weight of 536.08 g/mol. Its IUPAC name is (9R)-N-(5-chloro-2-methylphenyl)-5-ethyl-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-methylphenyl)-5-ethyl-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: 98330897
• Molecular Formula: C32H30ClN5O
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.21
• IUPAC Name: (9R)-N-(5-chloro-2-methylphenyl)-5-ethyl-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: CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cc(Cl)ccc1C)[C@H](c1cccc(C)c1)c1cccn1-2
• InChI: InChI=1S/C32H30ClN5O/c1-4-27-26-20-37(32(39)34-28-19-24(33)16-15-22(28)3)30(23-11-8-10-21(2)18-23)29-14-9-17-36(29)31(26)38(35-27)25-12-6-5-7-13-25/h5-19,30H,4,20H2,1-3H3,(H,34,39)/t30-/m1/s1
• InChIKey: VMYRWQXNSSLFDQ-SSEXGKCCSA-N
• XLogP: 7.63
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(5-chloro-2-methylphenyl)-5-ethyl-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-methylphenyl)-5-ethyl-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 98330897) is (9R)-N-(5-chloro-2-methylphenyl)-5-ethyl-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-methylphenyl)-5-ethyl-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-methylphenyl)-5-ethyl-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 CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cc(Cl)ccc1C)[C@H](c1cccc(C)c1)c1cccn1-2.

What is the InChIKey of (9R)-N-(5-chloro-2-methylphenyl)-5-ethyl-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 VMYRWQXNSSLFDQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H30ClN5O/c1-4-27-26-20-37(32(39)34-28-19-24(33)16-15-22(28)3)30(23-11-8-10-21(2)18-23)29-14-9-17-36(29)31(26)38(35-27)25-12-6-5-7-13-25/h5-19,30H,4,20H2,1-3H3,(H,34,39)/t30-/m1/s1.

What are the key properties of (9R)-N-(5-chloro-2-methylphenyl)-5-ethyl-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-methylphenyl)-5-ethyl-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 536.08 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-(5-chloro-2-methylphenyl)-5-ethyl-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 98330897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).