benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate

C29H34N2O6 — CID 11306720

About benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate

benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate (PubChem CID 11306720) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate
• PubChem CID: 11306720
• Molecular Formula: C29H34N2O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.24
• IUPAC Name: benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate
• SMILES: CCCCCOc1c(OC)ccc2cc(C(=O)NC3(C(=O)OCc4ccccc4)CCCC3)c(=O)[nH]c12
• InChI: InChI=1S/C29H34N2O6/c1-3-4-10-17-36-25-23(35-2)14-13-21-18-22(26(32)30-24(21)25)27(33)31-29(15-8-9-16-29)28(34)37-19-20-11-6-5-7-12-20/h5-7,11-14,18H,3-4,8-10,15-17,19H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: ASJHPLOIJMOSKB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 106.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate?

The IUPAC name of benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate (CID 11306720) is benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate.

What is the SMILES notation for benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate?

The canonical SMILES for benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate is CCCCCOc1c(OC)ccc2cc(C(=O)NC3(C(=O)OCc4ccccc4)CCCC3)c(=O)[nH]c12.

What is the InChIKey of benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate?

The InChIKey is ASJHPLOIJMOSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-3-4-10-17-36-25-23(35-2)14-13-21-18-22(26(32)30-24(21)25)27(33)31-29(15-8-9-16-29)28(34)37-19-20-11-6-5-7-12-20/h5-7,11-14,18H,3-4,8-10,15-17,19H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate?

benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 11306720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).