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

C31H27N5O3 — CID 92892368

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

(9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92892368) has the molecular formula C31H27N5O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is (9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-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: (9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 92892368
• Molecular Formula: C31H27N5O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.21
• IUPAC Name: (9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C31H27N5O3/c1-20-10-12-22(13-11-20)29-26-9-6-16-34(26)30-25(21(2)33-36(30)24-7-4-3-5-8-24)18-35(29)31(37)32-23-14-15-27-28(17-23)39-19-38-27/h3-17,29H,18-19H2,1-2H3,(H,32,37)/t29-/m1/s1
• InChIKey: YSUVMLNHUIPVTH-GDLZYMKVSA-N
• XLogP: 6.15
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-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 (9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92892368) is (9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-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 (9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-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 (9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of (9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-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 YSUVMLNHUIPVTH-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H27N5O3/c1-20-10-12-22(13-11-20)29-26-9-6-16-34(26)30-25(21(2)33-36(30)24-7-4-3-5-8-24)18-35(29)31(37)32-23-14-15-27-28(17-23)39-19-38-27/h3-17,29H,18-19H2,1-2H3,(H,32,37)/t29-/m1/s1.

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

(9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-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 517.59 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-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 92892368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).