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

C33H33N5O — CID 92874717

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

(9S)-5-ethyl-N-(2-ethylphenyl)-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 92874717) has the molecular formula C33H33N5O and a molecular weight of 515.66 g/mol. Its IUPAC name is (9S)-5-ethyl-N-(2-ethylphenyl)-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: (9S)-5-ethyl-N-(2-ethylphenyl)-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: 92874717
• Molecular Formula: C33H33N5O
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.27
• IUPAC Name: (9S)-5-ethyl-N-(2-ethylphenyl)-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: CCc1ccccc1NC(=O)N1Cc2c(CC)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1cccc(C)c1
• InChI: InChI=1S/C33H33N5O/c1-4-24-14-9-10-18-29(24)34-33(39)37-22-27-28(5-2)35-38(26-16-7-6-8-17-26)32(27)36-20-12-19-30(36)31(37)25-15-11-13-23(3)21-25/h6-21,31H,4-5,22H2,1-3H3,(H,34,39)/t31-/m0/s1
• InChIKey: CGMRBRIVUSTFBO-HKBQPEDESA-N
• XLogP: 7.23
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-5-ethyl-N-(2-ethylphenyl)-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 (9S)-5-ethyl-N-(2-ethylphenyl)-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 92874717) is (9S)-5-ethyl-N-(2-ethylphenyl)-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 (9S)-5-ethyl-N-(2-ethylphenyl)-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 (9S)-5-ethyl-N-(2-ethylphenyl)-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 CCc1ccccc1NC(=O)N1Cc2c(CC)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1cccc(C)c1.

What is the InChIKey of (9S)-5-ethyl-N-(2-ethylphenyl)-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 CGMRBRIVUSTFBO-HKBQPEDESA-N. The full InChI is InChI=1S/C33H33N5O/c1-4-24-14-9-10-18-29(24)34-33(39)37-22-27-28(5-2)35-38(26-16-7-6-8-17-26)32(27)36-20-12-19-30(36)31(37)25-15-11-13-23(3)21-25/h6-21,31H,4-5,22H2,1-3H3,(H,34,39)/t31-/m0/s1.

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

(9S)-5-ethyl-N-(2-ethylphenyl)-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 515.66 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-ethyl-N-(2-ethylphenyl)-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 92874717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).