benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C34H38N2O8 — CID 68500724

About benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68500724) has the molecular formula C34H38N2O8 and a molecular weight of 602.68 g/mol. Its IUPAC name is benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 68500724
• Molecular Formula: C34H38N2O8
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.26
• IUPAC Name: benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(C(=O)OC)cc3)cc21
• InChI: InChI=1S/C34H38N2O8/c1-40-18-6-16-36-29-19-25(9-14-30(29)43-23-32(36)37)22-42-31-20-35(34(39)44-21-24-7-4-3-5-8-24)17-15-28(31)26-10-12-27(13-11-26)33(38)41-2/h3-5,7-14,19,28,31H,6,15-18,20-23H2,1-2H3
• InChIKey: DJSGMOUVANUMJD-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 103.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
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 benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 68500724) is benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(C(=O)OC)cc3)cc21.

What is the InChIKey of benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is DJSGMOUVANUMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O8/c1-40-18-6-16-36-29-19-25(9-14-30(29)43-23-32(36)37)22-42-31-20-35(34(39)44-21-24-7-4-3-5-8-24)17-15-28(31)26-10-12-27(13-11-26)33(38)41-2/h3-5,7-14,19,28,31H,6,15-18,20-23H2,1-2H3.

What are the key properties of benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 602.68 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68500724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).