benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C40H52N2O9 — CID 86626668

About benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 86626668) has the molecular formula C40H52N2O9 and a molecular weight of 704.86 g/mol. Its IUPAC name is benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 86626668
• Molecular Formula: C40H52N2O9
• Molecular Weight: 704.86 g/mol
• Exact Mass: 704.37
• IUPAC Name: benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](OCCC4(O)CCOCC4)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C40H52N2O9/c1-45-20-6-18-41-19-24-49-35-14-9-31(25-34(35)41)29-50-37-27-42(39(43)51-28-30-7-4-3-5-8-30)26-36(38(37)32-10-12-33(46-2)13-11-32)48-23-17-40(44)15-21-47-22-16-40/h3-5,7-14,25,36-38,44H,6,15-24,26-29H2,1-2H3/t36-,37+,38+/m1/s1
• InChIKey: SHCGZTRANFLEPY-XWTVRQILSA-N
• XLogP: 5.57
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.86
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 86626668) is benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](OCCC4(O)CCOCC4)[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is SHCGZTRANFLEPY-XWTVRQILSA-N. The full InChI is InChI=1S/C40H52N2O9/c1-45-20-6-18-41-19-24-49-35-14-9-31(25-34(35)41)29-50-37-27-42(39(43)51-28-30-7-4-3-5-8-30)26-36(38(37)32-10-12-33(46-2)13-11-32)48-23-17-40(44)15-21-47-22-16-40/h3-5,7-14,25,36-38,44H,6,15-24,26-29H2,1-2H3/t36-,37+,38+/m1/s1.

What are the key properties of benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 704.86 g/mol, XLogP of 5.57, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4S,5R)-3-[2-(4-hydroxyoxan-4-yl)ethoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 86626668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).