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

C32H40N2O7 — CID 67583899

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

(3S,5R)-4-[4-(3,4-dimethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 67583899) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is (3S,5R)-4-[4-(3,4-dimethoxyphenoxy)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-(3,4-dimethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• PubChem CID: 67583899
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: (3S,5R)-4-[4-(3,4-dimethoxyphenoxy)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)C3c3ccc(Oc4ccc(OC)c(OC)c4)cc3)cc21
• InChI: InChI=1S/C32H40N2O7/c1-36-15-4-13-34-14-16-39-28-11-5-22(17-26(28)34)21-40-31-20-33-19-27(35)32(31)23-6-8-24(9-7-23)41-25-10-12-29(37-2)30(18-25)38-3/h5-12,17-18,27,31-33,35H,4,13-16,19-21H2,1-3H3/t27-,31+,32?/m1/s1
• InChIKey: BWCVCKVYZNYVIH-CVRUWJIHSA-N
• XLogP: 4.36
• TPSA: 90.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
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,5R)-4-[4-(3,4-dimethoxyphenoxy)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-(3,4-dimethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 67583899) is (3S,5R)-4-[4-(3,4-dimethoxyphenoxy)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-(3,4-dimethoxyphenoxy)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-(3,4-dimethoxyphenoxy)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)C3c3ccc(Oc4ccc(OC)c(OC)c4)cc3)cc21.

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

The InChIKey is BWCVCKVYZNYVIH-CVRUWJIHSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-36-15-4-13-34-14-16-39-28-11-5-22(17-26(28)34)21-40-31-20-33-19-27(35)32(31)23-6-8-24(9-7-23)41-25-10-12-29(37-2)30(18-25)38-3/h5-12,17-18,27,31-33,35H,4,13-16,19-21H2,1-3H3/t27-,31+,32?/m1/s1.

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

(3S,5R)-4-[4-(3,4-dimethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 564.68 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-4-[4-(3,4-dimethoxyphenoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 67583899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).