(9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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

C32H29N5O4 — CID 98223972

About (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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

(9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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 98223972) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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: (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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: 98223972
• Molecular Formula: C32H29N5O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.22
• IUPAC Name: (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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: COc1cccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc3c(c2)OCCO3)c1
• InChI: InChI=1S/C32H29N5O4/c1-21-26-20-36(32(38)33-23-13-14-28-29(19-23)41-17-16-40-28)30(22-8-6-11-25(18-22)39-2)27-12-7-15-35(27)31(26)37(34-21)24-9-4-3-5-10-24/h3-15,18-19,30H,16-17,20H2,1-2H3,(H,33,38)/t30-/m0/s1
• InChIKey: NCFLUUUTIFMLGT-PMERELPUSA-N
• XLogP: 5.89
• TPSA: 82.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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 (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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 98223972) is (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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 (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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 (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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 COc1cccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc3c(c2)OCCO3)c1.

What is the InChIKey of (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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 NCFLUUUTIFMLGT-PMERELPUSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-21-26-20-36(32(38)33-23-13-14-28-29(19-23)41-17-16-40-28)30(22-8-6-11-25(18-22)39-2)27-12-7-15-35(27)31(26)37(34-21)24-9-4-3-5-10-24/h3-15,18-19,30H,16-17,20H2,1-2H3,(H,33,38)/t30-/m0/s1.

What are the key properties of (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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?

(9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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 547.62 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(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 98223972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).