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

C33H43N3O8 — CID 163093963

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

1-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 163093963) has the molecular formula C33H43N3O8 and a molecular weight of 609.72 g/mol. Its IUPAC name is 1-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 163093963
• Molecular Formula: C33H43N3O8
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.31
• IUPAC Name: 1-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCC(C(=O)O)CC3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C33H43N3O8/c1-20(37)35-25-11-9-22-18-28(42-2)31(43-3)32(44-4)30(22)23-10-12-26(27(38)19-24(23)25)34-15-7-5-6-8-29(39)36-16-13-21(14-17-36)33(40)41/h10,12,18-19,21,25H,5-9,11,13-17H2,1-4H3,(H,34,38)(H,35,37)(H,40,41)
• InChIKey: XTNCITYWZFVYPO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	4.16
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 1-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoyl]piperidine-4-carboxylic acid (CID 163093963) is 1-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoyl]piperidine-4-carboxylic acid.

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

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

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

The InChIKey is XTNCITYWZFVYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O8/c1-20(37)35-25-11-9-22-18-28(42-2)31(43-3)32(44-4)30(22)23-10-12-26(27(38)19-24(23)25)34-15-7-5-6-8-29(39)36-16-13-21(14-17-36)33(40)41/h10,12,18-19,21,25H,5-9,11,13-17H2,1-4H3,(H,34,38)(H,35,37)(H,40,41).

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

1-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 609.72 g/mol, XLogP of 4.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 163093963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).