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

C37H47N3O8 — CID 163093173

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

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]butanamide (PubChem CID 163093173) has the molecular formula C37H47N3O8 and a molecular weight of 661.80 g/mol. Its IUPAC name is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]butanamide.

Molecular Properties

• Compound Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]butanamide
• PubChem CID: 163093173
• Molecular Formula: C37H47N3O8
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.34
• IUPAC Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]butanamide
• SMILES: COc1ccc(C(NC(=O)CCCNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC
• InChI: InChI=1S/C37H47N3O8/c1-21(2)35(24-12-16-30(44-4)31(19-24)45-5)40-33(43)10-9-17-38-28-15-13-25-26(20-29(28)42)27(39-22(3)41)14-11-23-18-32(46-6)36(47-7)37(48-8)34(23)25/h12-13,15-16,18-21,27,35H,9-11,14,17H2,1-8H3,(H,38,42)(H,39,41)(H,40,43)
• InChIKey: PWSKDKASCIIDJJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 133.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]butanamide (CID 163093173) is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]butanamide.

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

The canonical SMILES for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]butanamide is COc1ccc(C(NC(=O)CCCNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC.

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

The InChIKey is PWSKDKASCIIDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O8/c1-21(2)35(24-12-16-30(44-4)31(19-24)45-5)40-33(43)10-9-17-38-28-15-13-25-26(20-29(28)42)27(39-22(3)41)14-11-23-18-32(46-6)36(47-7)37(48-8)34(23)25/h12-13,15-16,18-21,27,35H,9-11,14,17H2,1-8H3,(H,38,42)(H,39,41)(H,40,43).

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

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]butanamide has a molecular weight of 661.80 g/mol, XLogP of 5.59, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]butanamide is sourced from PubChem (CID 163093173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).