2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide

C35H41N5O6 — CID 163059186

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide (PubChem CID 163059186) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide
• PubChem CID: 163059186
• Molecular Formula: C35H41N5O6
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.31
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(C)C(=O)NCc3nc4ccccc4n3C(C)C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C35H41N5O6/c1-19(2)40-28-11-9-8-10-26(28)39-31(40)18-36-35(43)20(3)37-27-15-13-23-24(17-29(27)42)25(38-21(4)41)14-12-22-16-30(44-5)33(45-6)34(46-7)32(22)23/h8-11,13,15-17,19-20,25H,12,14,18H2,1-7H3,(H,36,43)(H,37,42)(H,38,41)
• InChIKey: NNUMNGDDLQZWCV-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide (CID 163059186) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide.

What is the SMILES notation for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(C)C(=O)NCc3nc4ccccc4n3C(C)C)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide?

The InChIKey is NNUMNGDDLQZWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-19(2)40-28-11-9-8-10-26(28)39-31(40)18-36-35(43)20(3)37-27-15-13-23-24(17-29(27)42)25(38-21(4)41)14-12-22-16-30(44-5)33(45-6)34(46-7)32(22)23/h8-11,13,15-17,19-20,25H,12,14,18H2,1-7H3,(H,36,43)(H,37,42)(H,38,41).

What are the key properties of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide has a molecular weight of 627.74 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 163059186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).