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

C32H31N5O — CID 92874671

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

(9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92874671) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is (9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 92874671
• Molecular Formula: C32H31N5O
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.25
• IUPAC Name: (9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1cccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCCc2ccccc2)c1
• InChI: InChI=1S/C32H31N5O/c1-23-11-9-14-26(21-23)30-29-17-10-20-35(29)31-28(24(2)34-37(31)27-15-7-4-8-16-27)22-36(30)32(38)33-19-18-25-12-5-3-6-13-25/h3-17,20-21,30H,18-19,22H2,1-2H3,(H,33,38)/t30-/m0/s1
• InChIKey: XLNKXFNNOJSFQG-PMERELPUSA-N
• XLogP: 6.14
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The IUPAC name of (9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874671) is (9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-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)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The canonical SMILES for (9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1cccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCCc2ccccc2)c1.

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

The InChIKey is XLNKXFNNOJSFQG-PMERELPUSA-N. The full InChI is InChI=1S/C32H31N5O/c1-23-11-9-14-26(21-23)30-29-17-10-20-35(29)31-28(24(2)34-37(31)27-15-7-4-8-16-27)22-36(30)32(38)33-19-18-25-12-5-3-6-13-25/h3-17,20-21,30H,18-19,22H2,1-2H3,(H,33,38)/t30-/m0/s1.

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

(9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 92874671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).