6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide

C34H42N4O6 — CID 163072928

About 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide (PubChem CID 163072928) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide
• PubChem CID: 163072928
• Molecular Formula: C34H42N4O6
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.31
• IUPAC Name: 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCc3ccncc3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C34H42N4O6/c1-22(39)38-27-11-9-24-20-30(42-2)33(43-3)34(44-4)32(24)25-10-12-28(29(40)21-26(25)27)36-16-7-5-6-8-31(41)37-19-15-23-13-17-35-18-14-23/h10,12-14,17-18,20-21,27H,5-9,11,15-16,19H2,1-4H3,(H,36,40)(H,37,41)(H,38,39)
• InChIKey: UUCLAGFJWZBTTP-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide?

The IUPAC name of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide (CID 163072928) is 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide.

What is the SMILES notation for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide?

The canonical SMILES for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCc3ccncc3)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide?

The InChIKey is UUCLAGFJWZBTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-22(39)38-27-11-9-24-20-30(42-2)33(43-3)34(44-4)32(24)25-10-12-28(29(40)21-26(25)27)36-16-7-5-6-8-31(41)37-19-15-23-13-17-35-18-14-23/h10,12-14,17-18,20-21,27H,5-9,11,15-16,19H2,1-4H3,(H,36,40)(H,37,41)(H,38,39).

What are the key properties of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide?

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide has a molecular weight of 602.73 g/mol, XLogP of 4.59, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-pyridin-4-ylethyl)hexanamide is sourced from PubChem (CID 163072928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).