benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C42H55N3O6 — CID 68502169

About benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68502169) has the molecular formula C42H55N3O6 and a molecular weight of 697.92 g/mol. Its IUPAC name is benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 68502169
• Molecular Formula: C42H55N3O6
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.41
• IUPAC Name: benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OC4CCN(C5CCCCC5)C4)cc3)cc21
• InChI: InChI=1S/C42H55N3O6/c1-47-25-8-21-43-24-26-48-40-18-13-33(27-39(40)43)31-49-41-29-45(42(46)50-30-32-9-4-2-5-10-32)23-20-38(41)34-14-16-36(17-15-34)51-37-19-22-44(28-37)35-11-6-3-7-12-35/h2,4-5,9-10,13-18,27,35,37-38,41H,3,6-8,11-12,19-26,28-31H2,1H3
• InChIKey: KDWKOYQJXYVIRM-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 72.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.92
LogP ≤ 5	7.42
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-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 68502169) is benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OC4CCN(C5CCCCC5)C4)cc3)cc21.

What is the InChIKey of benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is KDWKOYQJXYVIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N3O6/c1-47-25-8-21-43-24-26-48-40-18-13-33(27-39(40)43)31-49-41-29-45(42(46)50-30-32-9-4-2-5-10-32)23-20-38(41)34-14-16-36(17-15-34)51-37-19-22-44(28-37)35-11-6-3-7-12-35/h2,4-5,9-10,13-18,27,35,37-38,41H,3,6-8,11-12,19-26,28-31H2,1H3.

What are the key properties of benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 697.92 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68502169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).