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

C31H28ClN5O2 — CID 46348008

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

9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-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 46348008) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-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: 9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-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: 46348008
• Molecular Formula: C31H28ClN5O2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.19
• IUPAC Name: 9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCOc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H28ClN5O2/c1-3-39-26-17-15-24(16-18-26)33-31(38)36-20-27-21(2)34-37(25-8-5-4-6-9-25)30(27)35-19-7-10-28(35)29(36)22-11-13-23(32)14-12-22/h4-19,29H,3,20H2,1-2H3,(H,33,38)
• InChIKey: WALYDQWDJLSWAN-UHFFFAOYSA-N
• XLogP: 7.16
• 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	538.05
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-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 9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348008) is 9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-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 9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-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 9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCOc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2ccc(Cl)cc2)cc1.

What is the InChIKey of 9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-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 WALYDQWDJLSWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O2/c1-3-39-26-17-15-24(16-18-26)33-31(38)36-20-27-21(2)34-37(25-8-5-4-6-9-25)30(27)35-19-7-10-28(35)29(36)22-11-13-23(32)14-12-22/h4-19,29H,3,20H2,1-2H3,(H,33,38).

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

9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-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 538.05 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-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 46348008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).