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

C37H48N2O8S — CID 67496254

About (3S,4S,5R)-4-[4-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]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-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol (PubChem CID 67496254) has the molecular formula C37H48N2O8S and a molecular weight of 680.86 g/mol. Its IUPAC name is (3S,4S,5R)-4-[4-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]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-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol
• PubChem CID: 67496254
• Molecular Formula: C37H48N2O8S
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.31
• IUPAC Name: (3S,4S,5R)-4-[4-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]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(COC[C@@H]4C[C@@H]4OC)cc3)cc21
• InChI: InChI=1S/C37H48N2O8S/c1-26-5-12-31(13-6-26)48(41,42)39-21-33(40)37(29-10-7-27(8-11-29)23-45-25-30-20-35(30)44-3)36(22-39)47-24-28-9-14-34-32(19-28)38(16-18-46-34)15-4-17-43-2/h5-14,19,30,33,35-37,40H,4,15-18,20-25H2,1-3H3/t30-,33+,35-,36-,37-/m0/s1
• InChIKey: MQAYBGGKUCWLRI-ZLOGRCGLSA-N
• XLogP: 4.52
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	4.52
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-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]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-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-ol (CID 67496254) is (3S,4S,5R)-4-[4-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]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-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]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-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]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(COC[C@@H]4C[C@@H]4OC)cc3)cc21.

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

The InChIKey is MQAYBGGKUCWLRI-ZLOGRCGLSA-N. The full InChI is InChI=1S/C37H48N2O8S/c1-26-5-12-31(13-6-26)48(41,42)39-21-33(40)37(29-10-7-27(8-11-29)23-45-25-30-20-35(30)44-3)36(22-39)47-24-28-9-14-34-32(19-28)38(16-18-46-34)15-4-17-43-2/h5-14,19,30,33,35-37,40H,4,15-18,20-25H2,1-3H3/t30-,33+,35-,36-,37-/m0/s1.

What are the key properties of (3S,4S,5R)-4-[4-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]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-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]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 680.86 g/mol, XLogP of 4.52, 15 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-[[(1S,2S)-2-methoxycyclopropyl]methoxymethyl]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 67496254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).