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

C33H33N5O2 — CID 46348235

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

N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348235) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 46348235
• Molecular Formula: C33H33N5O2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.26
• IUPAC Name: N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: COc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C33H33N5O2/c1-22(2)24-15-17-25(18-16-24)31-30-14-9-19-36(30)32-29(23(3)35-38(32)27-11-6-5-7-12-27)21-37(31)33(39)34-26-10-8-13-28(20-26)40-4/h5-20,22,31H,21H2,1-4H3,(H,34,39)
• InChIKey: NIVZWTLBARIPSK-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The IUPAC name of N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348235) is N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-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 N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The canonical SMILES for N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is COc1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2ccc(C(C)C)cc2)c1.

What is the InChIKey of N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The InChIKey is NIVZWTLBARIPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c1-22(2)24-15-17-25(18-16-24)31-30-14-9-19-36(30)32-29(23(3)35-38(32)27-11-6-5-7-12-27)21-37(31)33(39)34-26-10-8-13-28(20-26)40-4/h5-20,22,31H,21H2,1-4H3,(H,34,39).

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

N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).