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

C38H50N2O8S — CID 67495626

About (3S,4S,5R)-4-[4-[1-(cyclopropylmethoxy)-2-methoxyethyl]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-[1-(cyclopropylmethoxy)-2-methoxyethyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol (PubChem CID 67495626) has the molecular formula C38H50N2O8S and a molecular weight of 694.89 g/mol. Its IUPAC name is (3S,4S,5R)-4-[4-[1-(cyclopropylmethoxy)-2-methoxyethyl]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-[1-(cyclopropylmethoxy)-2-methoxyethyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol
• PubChem CID: 67495626
• Molecular Formula: C38H50N2O8S
• Molecular Weight: 694.89 g/mol
• Exact Mass: 694.33
• IUPAC Name: (3S,4S,5R)-4-[4-[1-(cyclopropylmethoxy)-2-methoxyethyl]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(C(COC)OCC4CC4)cc3)cc21
• InChI: InChI=1S/C38H50N2O8S/c1-27-5-14-32(15-6-27)49(42,43)40-22-34(41)38(31-12-10-30(11-13-31)37(26-45-3)48-24-28-7-8-28)36(23-40)47-25-29-9-16-35-33(21-29)39(18-20-46-35)17-4-19-44-2/h5-6,9-16,21,28,34,36-38,41H,4,7-8,17-20,22-26H2,1-3H3/t34-,36+,37?,38+/m1/s1
• InChIKey: LPCJSFHICDQZEA-UXKTVZTNSA-N
• XLogP: 5.08
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.89
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[1-(cyclopropylmethoxy)-2-methoxyethyl]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-[1-(cyclopropylmethoxy)-2-methoxyethyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol (CID 67495626) is (3S,4S,5R)-4-[4-[1-(cyclopropylmethoxy)-2-methoxyethyl]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-[1-(cyclopropylmethoxy)-2-methoxyethyl]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-[1-(cyclopropylmethoxy)-2-methoxyethyl]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(C(COC)OCC4CC4)cc3)cc21.

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

The InChIKey is LPCJSFHICDQZEA-UXKTVZTNSA-N. The full InChI is InChI=1S/C38H50N2O8S/c1-27-5-14-32(15-6-27)49(42,43)40-22-34(41)38(31-12-10-30(11-13-31)37(26-45-3)48-24-28-7-8-28)36(23-40)47-25-29-9-16-35-33(21-29)39(18-20-46-35)17-4-19-44-2/h5-6,9-16,21,28,34,36-38,41H,4,7-8,17-20,22-26H2,1-3H3/t34-,36+,37?,38+/m1/s1.

What are the key properties of (3S,4S,5R)-4-[4-[1-(cyclopropylmethoxy)-2-methoxyethyl]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-[1-(cyclopropylmethoxy)-2-methoxyethyl]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 694.89 g/mol, XLogP of 5.08, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-[4-[1-(cyclopropylmethoxy)-2-methoxyethyl]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 67495626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).