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

C33H33N5O — CID 92874432

About (9R)-N-(2-ethylphenyl)-9-(4-ethylphenyl)-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-ethylphenyl)-9-(4-ethylphenyl)-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 92874432) has the molecular formula C33H33N5O and a molecular weight of 515.66 g/mol. Its IUPAC name is (9R)-N-(2-ethylphenyl)-9-(4-ethylphenyl)-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-ethylphenyl)-9-(4-ethylphenyl)-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: 92874432
• Molecular Formula: C33H33N5O
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.27
• IUPAC Name: (9R)-N-(2-ethylphenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccccc2CC)cc1
• InChI: InChI=1S/C33H33N5O/c1-4-24-17-19-26(20-18-24)31-30-16-11-21-36(30)32-28(23(3)35-38(32)27-13-7-6-8-14-27)22-37(31)33(39)34-29-15-10-9-12-25(29)5-2/h6-21,31H,4-5,22H2,1-3H3,(H,34,39)/t31-/m1/s1
• InChIKey: UBDVMJOFTYCDHP-WJOKGBTCSA-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 (9R)-N-(2-ethylphenyl)-9-(4-ethylphenyl)-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-ethylphenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874432) is (9R)-N-(2-ethylphenyl)-9-(4-ethylphenyl)-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-ethylphenyl)-9-(4-ethylphenyl)-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-ethylphenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccccc2CC)cc1.

What is the InChIKey of (9R)-N-(2-ethylphenyl)-9-(4-ethylphenyl)-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 UBDVMJOFTYCDHP-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33N5O/c1-4-24-17-19-26(20-18-24)31-30-16-11-21-36(30)32-28(23(3)35-38(32)27-13-7-6-8-14-27)22-37(31)33(39)34-29-15-10-9-12-25(29)5-2/h6-21,31H,4-5,22H2,1-3H3,(H,34,39)/t31-/m1/s1.

What are the key properties of (9R)-N-(2-ethylphenyl)-9-(4-ethylphenyl)-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-ethylphenyl)-9-(4-ethylphenyl)-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 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 (9R)-N-(2-ethylphenyl)-9-(4-ethylphenyl)-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 92874432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).