2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide

C34H38N6O6 — CID 122169462

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide (PubChem CID 122169462) has the molecular formula C34H38N6O6 and a molecular weight of 626.71 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]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
• PubChem CID: 122169462
• Molecular Formula: C34H38N6O6
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.29
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)Nc3cccc(-c4ncn[nH]4)c3)C(C)C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C34H38N6O6/c1-18(2)30(34(43)38-22-9-7-8-21(14-22)33-35-17-36-40-33)39-26-13-11-23-24(16-27(26)42)25(37-19(3)41)12-10-20-15-28(44-4)31(45-5)32(46-6)29(20)23/h7-9,11,13-18,25,30H,10,12H2,1-6H3,(H,37,41)(H,38,43)(H,39,42)(H,35,36,40)
• InChIKey: OIROCBJUEZTXCR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 156.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
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]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide (CID 122169462) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide.

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]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)Nc3cccc(-c4ncn[nH]4)c3)C(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]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?

The InChIKey is OIROCBJUEZTXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O6/c1-18(2)30(34(43)38-22-9-7-8-21(14-22)33-35-17-36-40-33)39-26-13-11-23-24(16-27(26)42)25(37-19(3)41)12-10-20-15-28(44-4)31(45-5)32(46-6)29(20)23/h7-9,11,13-18,25,30H,10,12H2,1-6H3,(H,37,41)(H,38,43)(H,39,42)(H,35,36,40).

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]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide has a molecular weight of 626.71 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 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]-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 122169462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).