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

C29H35N3O8 — CID 163091443

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

1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 163091443) has the molecular formula C29H35N3O8 and a molecular weight of 553.61 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]acetyl]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]acetyl]piperidine-4-carboxylic acid
• PubChem CID: 163091443
• Molecular Formula: C29H35N3O8
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.24
• IUPAC Name: 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]piperidine-4-carboxylic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC(C(=O)O)CC3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C29H35N3O8/c1-16(33)31-21-7-5-18-13-24(38-2)27(39-3)28(40-4)26(18)19-6-8-22(23(34)14-20(19)21)30-15-25(35)32-11-9-17(10-12-32)29(36)37/h6,8,13-14,17,21H,5,7,9-12,15H2,1-4H3,(H,30,34)(H,31,33)(H,36,37)
• InChIKey: IEUFDJPGOUUPND-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	2.60
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]acetyl]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]acetyl]piperidine-4-carboxylic acid (CID 163091443) is 1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]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]acetyl]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]acetyl]piperidine-4-carboxylic acid is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC(C(=O)O)CC3)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]acetyl]piperidine-4-carboxylic acid?

The InChIKey is IEUFDJPGOUUPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O8/c1-16(33)31-21-7-5-18-13-24(38-2)27(39-3)28(40-4)26(18)19-6-8-22(23(34)14-20(19)21)30-15-25(35)32-11-9-17(10-12-32)29(36)37/h6,8,13-14,17,21H,5,7,9-12,15H2,1-4H3,(H,30,34)(H,31,33)(H,36,37).

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]acetyl]piperidine-4-carboxylic acid?

1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 553.61 g/mol, XLogP of 2.60, 8 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]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 163091443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).