(3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol

C36H46N2O7S — CID 67496079

About (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol

(3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol (PubChem CID 67496079) has the molecular formula C36H46N2O7S and a molecular weight of 650.84 g/mol. Its IUPAC name is (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol
• PubChem CID: 67496079
• Molecular Formula: C36H46N2O7S
• Molecular Weight: 650.84 g/mol
• Exact Mass: 650.30
• IUPAC Name: (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](O)[C@@H]3c3ccc(COCC4CC4)cc3)cc21
• InChI: InChI=1S/C36H46N2O7S/c1-26-4-13-31(14-5-26)46(40,41)38-21-33(39)36(30-11-8-28(9-12-30)24-43-23-27-6-7-27)35(22-38)45-25-29-10-15-34-32(20-29)37(17-19-44-34)16-3-18-42-2/h4-5,8-15,20,27,33,35-36,39H,3,6-7,16-19,21-25H2,1-2H3/t33-,35+,36+/m1/s1
• InChIKey: PEJOKKPVGZGPDR-YGIRKPQBSA-N
• XLogP: 4.89
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
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 (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol?

The IUPAC name of (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol (CID 67496079) is (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol.

What is the SMILES notation for (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol?

The canonical SMILES for (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](O)[C@@H]3c3ccc(COCC4CC4)cc3)cc21.

What is the InChIKey of (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol?

The InChIKey is PEJOKKPVGZGPDR-YGIRKPQBSA-N. The full InChI is InChI=1S/C36H46N2O7S/c1-26-4-13-31(14-5-26)46(40,41)38-21-33(39)36(30-11-8-28(9-12-30)24-43-23-27-6-7-27)35(22-38)45-25-29-10-15-34-32(20-29)37(17-19-44-34)16-3-18-42-2/h4-5,8-15,20,27,33,35-36,39H,3,6-7,16-19,21-25H2,1-2H3/t33-,35+,36+/m1/s1.

What are the key properties of (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol?

(3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol has a molecular weight of 650.84 g/mol, XLogP of 4.89, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 67496079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).