(9R)-N-(2,5-dimethoxyphenyl)-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

C33H33N5O3 — CID 98224788

About (9R)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 98224788) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is (9R)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 98224788
• Molecular Formula: C33H33N5O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.26
• IUPAC Name: (9R)-N-(2,5-dimethoxyphenyl)-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(OC)ccc1OC)[C@H](c1cccc(C)c1)c1cccn1-2
• InChI: InChI=1S/C33H33N5O3/c1-5-27-26-21-37(33(39)34-28-20-25(40-3)16-17-30(28)41-4)31(23-12-9-11-22(2)19-23)29-15-10-18-36(29)32(26)38(35-27)24-13-7-6-8-14-24/h6-20,31H,5,21H2,1-4H3,(H,34,39)/t31-/m1/s1
• InChIKey: QGUZZXWHSZMUQE-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 98224788) is (9R)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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(OC)ccc1OC)[C@H](c1cccc(C)c1)c1cccn1-2.

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

What are the key properties of (9R)-N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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 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-(2,5-dimethoxyphenyl)-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 98224788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).