1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid

C32H41N3O8 — CID 162911947

About 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid

1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid (PubChem CID 162911947) has the molecular formula C32H41N3O8 and a molecular weight of 595.69 g/mol. Its IUPAC name is 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
• PubChem CID: 162911947
• Molecular Formula: C32H41N3O8
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.29
• IUPAC Name: 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)N3CCC(C(=O)O)CC3)C(C)C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C32H41N3O8/c1-17(2)28(31(38)35-13-11-19(12-14-35)32(39)40)34-24-10-8-21-22(16-25(24)37)23(33-18(3)36)9-7-20-15-26(41-4)29(42-5)30(43-6)27(20)21/h8,10,15-17,19,23,28H,7,9,11-14H2,1-6H3,(H,33,36)(H,34,37)(H,39,40)
• InChIKey: QFNWWGJSUVACKS-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid (CID 162911947) is 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid is COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)N3CCC(C(=O)O)CC3)C(C)C)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?

The InChIKey is QFNWWGJSUVACKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O8/c1-17(2)28(31(38)35-13-11-19(12-14-35)32(39)40)34-24-10-8-21-22(16-25(24)37)23(33-18(3)36)9-7-20-15-26(41-4)29(42-5)30(43-6)27(20)21/h8,10,15-17,19,23,28H,7,9,11-14H2,1-6H3,(H,33,36)(H,34,37)(H,39,40).

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

1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid has a molecular weight of 595.69 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162911947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).