N-(1,3-benzodioxol-5-yl)-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

C32H29N5O3 — CID 46348641

About N-(1,3-benzodioxol-5-yl)-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

N-(1,3-benzodioxol-5-yl)-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 46348641) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-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: N-(1,3-benzodioxol-5-yl)-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: 46348641
• Molecular Formula: C32H29N5O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-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)Nc1ccc3c(c1)OCO3)C(c1cccc(C)c1)c1cccn1-2
• InChI: InChI=1S/C32H29N5O3/c1-3-26-25-19-36(32(38)33-23-14-15-28-29(18-23)40-20-39-28)30(22-10-7-9-21(2)17-22)27-13-8-16-35(27)31(25)37(34-26)24-11-5-4-6-12-24/h4-18,30H,3,19-20H2,1-2H3,(H,33,38)
• InChIKey: SUUNODVFHQEXQT-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-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 N-(1,3-benzodioxol-5-yl)-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 46348641) is N-(1,3-benzodioxol-5-yl)-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 N-(1,3-benzodioxol-5-yl)-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 N-(1,3-benzodioxol-5-yl)-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)Nc1ccc3c(c1)OCO3)C(c1cccc(C)c1)c1cccn1-2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-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 SUUNODVFHQEXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O3/c1-3-26-25-19-36(32(38)33-23-14-15-28-29(18-23)40-20-39-28)30(22-10-7-9-21(2)17-22)27-13-8-16-35(27)31(25)37(34-26)24-11-5-4-6-12-24/h4-18,30H,3,19-20H2,1-2H3,(H,33,38).

What are the key properties of N-(1,3-benzodioxol-5-yl)-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?

N-(1,3-benzodioxol-5-yl)-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 531.62 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-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 46348641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).