(3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

C31H37ClN2O5 — CID 58000458

About (3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol

(3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 58000458) has the molecular formula C31H37ClN2O5 and a molecular weight of 553.10 g/mol. Its IUPAC name is (3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• PubChem CID: 58000458
• Molecular Formula: C31H37ClN2O5
• Molecular Weight: 553.10 g/mol
• Exact Mass: 552.24
• IUPAC Name: (3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(Oc4ccc(Cl)c(C)c4)cc3)cc21
• InChI: InChI=1S/C31H37ClN2O5/c1-21-16-25(9-10-26(21)32)39-24-7-5-23(6-8-24)31-28(35)18-33-19-30(31)38-20-22-4-11-29-27(17-22)34(13-15-37-29)12-3-14-36-2/h4-11,16-17,28,30-31,33,35H,3,12-15,18-20H2,1-2H3/t28-,30+,31+/m1/s1
• InChIKey: JXKXGQTWPIPJKP-LMERMFHRSA-N
• XLogP: 5.31
• TPSA: 72.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.10
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?

The IUPAC name of (3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 58000458) is (3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

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

The canonical SMILES for (3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](O)[C@@H]3c3ccc(Oc4ccc(Cl)c(C)c4)cc3)cc21.

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

The InChIKey is JXKXGQTWPIPJKP-LMERMFHRSA-N. The full InChI is InChI=1S/C31H37ClN2O5/c1-21-16-25(9-10-26(21)32)39-24-7-5-23(6-8-24)31-28(35)18-33-19-30(31)38-20-22-4-11-29-27(17-22)34(13-15-37-29)12-3-14-36-2/h4-11,16-17,28,30-31,33,35H,3,12-15,18-20H2,1-2H3/t28-,30+,31+/m1/s1.

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

(3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 553.10 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-[4-(4-chloro-3-methylphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 58000458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).