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

C30H41N3O6 — CID 110210019

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

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylhexanamide (PubChem CID 110210019) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 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-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylhexanamide
• PubChem CID: 110210019
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylhexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NC(C)C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C30H41N3O6/c1-18(2)32-27(36)10-8-7-9-15-31-24-14-12-21-22(17-25(24)35)23(33-19(3)34)13-11-20-16-26(37-4)29(38-5)30(39-6)28(20)21/h12,14,16-18,23H,7-11,13,15H2,1-6H3,(H,31,35)(H,32,36)(H,33,34)
• InChIKey: SNLNEEJREOOWLU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-propan-2-ylhexanamide?

The IUPAC name of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylhexanamide (CID 110210019) is 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylhexanamide.

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-propan-2-ylhexanamide?

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

The InChIKey is SNLNEEJREOOWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-18(2)32-27(36)10-8-7-9-15-31-24-14-12-21-22(17-25(24)35)23(33-19(3)34)13-11-20-16-26(37-4)29(38-5)30(39-6)28(20)21/h12,14,16-18,23H,7-11,13,15H2,1-6H3,(H,31,35)(H,32,36)(H,33,34).

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-propan-2-ylhexanamide?

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylhexanamide has a molecular weight of 539.67 g/mol, XLogP of 4.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-propan-2-ylhexanamide is sourced from PubChem (CID 110210019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).