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

C32H31N5O2 — CID 46348361

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

5-ethyl-9-(4-methoxyphenyl)-N-(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 46348361) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-ethyl-9-(4-methoxyphenyl)-N-(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: 5-ethyl-9-(4-methoxyphenyl)-N-(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: 46348361
• Molecular Formula: C32H31N5O2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.25
• IUPAC Name: 5-ethyl-9-(4-methoxyphenyl)-N-(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)Nc1cccc(C)c1)C(c1ccc(OC)cc1)c1cccn1-2
• InChI: InChI=1S/C32H31N5O2/c1-4-28-27-21-36(32(38)33-24-11-8-10-22(2)20-24)30(23-15-17-26(39-3)18-16-23)29-14-9-19-35(29)31(27)37(34-28)25-12-6-5-7-13-25/h5-20,30H,4,21H2,1-3H3,(H,33,38)
• InChIKey: HTOGBXSFBUZGSI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-9-(4-methoxyphenyl)-N-(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 5-ethyl-9-(4-methoxyphenyl)-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348361) is 5-ethyl-9-(4-methoxyphenyl)-N-(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 5-ethyl-9-(4-methoxyphenyl)-N-(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 5-ethyl-9-(4-methoxyphenyl)-N-(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)Nc1cccc(C)c1)C(c1ccc(OC)cc1)c1cccn1-2.

What is the InChIKey of 5-ethyl-9-(4-methoxyphenyl)-N-(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 HTOGBXSFBUZGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-4-28-27-21-36(32(38)33-24-11-8-10-22(2)20-24)30(23-15-17-26(39-3)18-16-23)29-14-9-19-35(29)31(27)37(34-28)25-12-6-5-7-13-25/h5-20,30H,4,21H2,1-3H3,(H,33,38).

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

5-ethyl-9-(4-methoxyphenyl)-N-(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 517.63 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-9-(4-methoxyphenyl)-N-(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 46348361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).