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

C28H40N2O6 — CID 42644110

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

(3S,4S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (PubChem CID 42644110) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is (3S,4S,5R)-4-[4-(3-methoxypropoxy)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-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• PubChem CID: 42644110
• Molecular Formula: C28H40N2O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.29
• IUPAC Name: (3S,4S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
• SMILES: COCCCOc1ccc([C@H]2[C@H](O)CNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
• InChI: InChI=1S/C28H40N2O6/c1-32-13-3-11-30-12-16-35-26-10-5-21(17-24(26)30)20-36-27-19-29-18-25(31)28(27)22-6-8-23(9-7-22)34-15-4-14-33-2/h5-10,17,25,27-29,31H,3-4,11-16,18-20H2,1-2H3/t25-,27+,28+/m1/s1
• InChIKey: VNDKWTNDKAAMLQ-PKXQUSJVSA-N
• XLogP: 2.97
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-methoxypropoxy)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-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol (CID 42644110) is (3S,4S,5R)-4-[4-(3-methoxypropoxy)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-(3-methoxypropoxy)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-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is COCCCOc1ccc([C@H]2[C@H](O)CNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.

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

The InChIKey is VNDKWTNDKAAMLQ-PKXQUSJVSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-32-13-3-11-30-12-16-35-26-10-5-21(17-24(26)30)20-36-27-19-29-18-25(31)28(27)22-6-8-23(9-7-22)34-15-4-14-33-2/h5-10,17,25,27-29,31H,3-4,11-16,18-20H2,1-2H3/t25-,27+,28+/m1/s1.

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

(3S,4S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol has a molecular weight of 500.64 g/mol, XLogP of 2.97, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol is sourced from PubChem (CID 42644110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).