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

C42H47N3O7 — CID 68502920

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

benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate (PubChem CID 68502920) has the molecular formula C42H47N3O7 and a molecular weight of 705.85 g/mol. Its IUPAC name is benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate
• PubChem CID: 68502920
• Molecular Formula: C42H47N3O7
• Molecular Weight: 705.85 g/mol
• Exact Mass: 705.34
• IUPAC Name: benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(O[C@H]4CCN(c5ccccc5)C4=O)cc3)cc21
• InChI: InChI=1S/C42H47N3O7/c1-48-25-8-21-43-24-26-49-38-18-13-32(27-37(38)43)30-50-40-28-44(42(47)51-29-31-9-4-2-5-10-31)22-19-36(40)33-14-16-35(17-15-33)52-39-20-23-45(41(39)46)34-11-6-3-7-12-34/h2-7,9-18,27,36,39-40H,8,19-26,28-30H2,1H3/t36?,39-,40?/m0/s1
• InChIKey: OHLQPFVKZILGIG-VPFXHQEKSA-N
• XLogP: 6.82
• TPSA: 90.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.85
LogP ≤ 5	6.82
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 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate (CID 68502920) is benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate is COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(O[C@H]4CCN(c5ccccc5)C4=O)cc3)cc21.

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

The InChIKey is OHLQPFVKZILGIG-VPFXHQEKSA-N. The full InChI is InChI=1S/C42H47N3O7/c1-48-25-8-21-43-24-26-49-38-18-13-32(27-37(38)43)30-50-40-28-44(42(47)51-29-31-9-4-2-5-10-31)22-19-36(40)33-14-16-35(17-15-33)52-39-20-23-45(41(39)46)34-11-6-3-7-12-34/h2-7,9-18,27,36,39-40H,8,19-26,28-30H2,1H3/t36?,39-,40?/m0/s1.

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

benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate has a molecular weight of 705.85 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68502920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).