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

C32H45N3O7 — CID 110210525

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(3-propan-2-yloxypropyl)butanamide (PubChem CID 110210525) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 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-propan-2-yloxypropyl)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-propan-2-yloxypropyl)butanamide
• PubChem CID: 110210525
• Molecular Formula: C32H45N3O7
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• 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-propan-2-yloxypropyl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)NCCCOC(C)C)C(C)C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C32H45N3O7/c1-18(2)29(32(38)33-14-9-15-42-19(3)4)35-25-13-11-22-23(17-26(25)37)24(34-20(5)36)12-10-21-16-27(39-6)30(40-7)31(41-8)28(21)22/h11,13,16-19,24,29H,9-10,12,14-15H2,1-8H3,(H,33,38)(H,34,36)(H,35,37)
• InChIKey: NCOCCWPCZOLGRV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.23
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 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(3-propan-2-yloxypropyl)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-propan-2-yloxypropyl)butanamide (CID 110210525) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(3-propan-2-yloxypropyl)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-propan-2-yloxypropyl)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-propan-2-yloxypropyl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)NCCCOC(C)C)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-propan-2-yloxypropyl)butanamide?

The InChIKey is NCOCCWPCZOLGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-18(2)29(32(38)33-14-9-15-42-19(3)4)35-25-13-11-22-23(17-26(25)37)24(34-20(5)36)12-10-21-16-27(39-6)30(40-7)31(41-8)28(21)22/h11,13,16-19,24,29H,9-10,12,14-15H2,1-8H3,(H,33,38)(H,34,36)(H,35,37).

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-propan-2-yloxypropyl)butanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(3-propan-2-yloxypropyl)butanamide has a molecular weight of 583.73 g/mol, XLogP of 4.23, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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-propan-2-yloxypropyl)butanamide is sourced from PubChem (CID 110210525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).