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

C32H31N5O3 — CID 50798472

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

9-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-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 50798472) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 9-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-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-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-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: 50798472
• Molecular Formula: C32H31N5O3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.24
• IUPAC Name: 9-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCOc1cccc(C2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2cccc(OC)c2)c1
• InChI: InChI=1S/C32H31N5O3/c1-4-40-27-16-8-11-23(19-27)30-29-17-10-18-35(29)31-28(22(2)34-37(31)25-13-6-5-7-14-25)21-36(30)32(38)33-24-12-9-15-26(20-24)39-3/h5-20,30H,4,21H2,1-3H3,(H,33,38)
• InChIKey: MQJIXDRGBOLTNP-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-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-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 50798472) is 9-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-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-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-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-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCOc1cccc(C2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2cccc(OC)c2)c1.

What is the InChIKey of 9-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-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 MQJIXDRGBOLTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-4-40-27-16-8-11-23(19-27)30-29-17-10-18-35(29)31-28(22(2)34-37(31)25-13-6-5-7-14-25)21-36(30)32(38)33-24-12-9-15-26(20-24)39-3/h5-20,30H,4,21H2,1-3H3,(H,33,38).

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

9-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-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 533.63 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-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 50798472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).