(9R)-N-(3,4-dimethoxyphenyl)-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

C33H33N5O3 — CID 98224984

About (9R)-N-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 98224984) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is (9R)-N-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 98224984
• Molecular Formula: C33H33N5O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.26
• IUPAC Name: (9R)-N-(3,4-dimethoxyphenyl)-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)Nc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C33H33N5O3/c1-5-23-13-15-24(16-14-23)31-28-12-9-19-36(28)32-27(22(2)35-38(32)26-10-7-6-8-11-26)21-37(31)33(39)34-25-17-18-29(40-3)30(20-25)41-4/h6-20,31H,5,21H2,1-4H3,(H,34,39)/t31-/m1/s1
• InChIKey: OMRCIOLEVCPTNS-WJOKGBTCSA-N
• XLogP: 6.69
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 98224984) is (9R)-N-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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)Nc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of (9R)-N-(3,4-dimethoxyphenyl)-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 OMRCIOLEVCPTNS-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33N5O3/c1-5-23-13-15-24(16-14-23)31-28-12-9-19-36(28)32-27(22(2)35-38(32)26-10-7-6-8-11-26)21-37(31)33(39)34-25-17-18-29(40-3)30(20-25)41-4/h6-20,31H,5,21H2,1-4H3,(H,34,39)/t31-/m1/s1.

What are the key properties of (9R)-N-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 547.66 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-(3,4-dimethoxyphenyl)-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 98224984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).