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

C32H40N2O6 — CID 67583207

IUPAC(3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILESCCOc1cccc(Oc2ccc(C3[C@H](O)CNC[C@@H]3OCc3ccc4c(c3)N(CCCOC)CCO4)cc2)c1
InChIInChI=1S/C32H40N2O6/c1-3-37-26-6-4-7-27(19-26)40-25-11-9-24(10-12-25)32-29(35)20-33-21-31(32)39-22-23-8-13-30-28(18-23)34(15-17-38-30)14-5-16-36-2/h4,6-13,18-19,29,31-33,35H,3,5,14-17,20-22H2,1-2H3/t29-,31+,32?/m1/s1
InChIKeyMEUMJOGPQRLLRG-HKNZYLRQSA-N
MW548.68 g/mol
LogP4.75
Rot. Bonds12

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

(3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 67583207) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is (3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
PubChem CID67583207
Molecular FormulaC32H40N2O6
Molecular Weight548.68 g/mol
Exact Mass548.29
IUPAC Name(3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
SMILESCCOc1cccc(Oc2ccc(C3[C@H](O)CNC[C@@H]3OCc3ccc4c(c3)N(CCCOC)CCO4)cc2)c1
InChIInChI=1S/C32H40N2O6/c1-3-37-26-6-4-7-27(19-26)40-25-11-9-24(10-12-25)32-29(35)20-33-21-31(32)39-22-23-8-13-30-28(18-23)34(15-17-38-30)14-5-16-36-2/h4,6-13,18-19,29,31-33,35H,3,5,14-17,20-22H2,1-2H3/t29-,31+,32?/m1/s1
InChIKeyMEUMJOGPQRLLRG-HKNZYLRQSA-N
XLogP4.75
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The IUPAC name of (3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 67583207) is (3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol.
What is the SMILES notation for (3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The canonical SMILES for (3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is CCOc1cccc(Oc2ccc(C3[C@H](O)CNC[C@@H]3OCc3ccc4c(c3)N(CCCOC)CCO4)cc2)c1.
What is the InChIKey of (3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
The InChIKey is MEUMJOGPQRLLRG-HKNZYLRQSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-3-37-26-6-4-7-27(19-26)40-25-11-9-24(10-12-25)32-29(35)20-33-21-31(32)39-22-23-8-13-30-28(18-23)34(15-17-38-30)14-5-16-36-2/h4,6-13,18-19,29,31-33,35H,3,5,14-17,20-22H2,1-2H3/t29-,31+,32?/m1/s1.
What are the key properties of (3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol?
(3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 548.68 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[4-(3-ethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 67583207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).