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

C28H40N2O6 — CID 70313166

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

3-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-ol (PubChem CID 70313166) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-ol.

Molecular Properties

• Compound Name: 3-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-ol
• PubChem CID: 70313166
• Molecular Formula: C28H40N2O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.29
• IUPAC Name: 3-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCCCO)C3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C28H40N2O6/c1-32-14-3-11-30-12-16-35-25-10-5-21(17-24(25)30)20-36-27-19-29-18-26(34-15-4-13-31)28(27)22-6-8-23(33-2)9-7-22/h5-10,17,26-29,31H,3-4,11-16,18-20H2,1-2H3/t26-,27+,28?/m1/s1
• InChIKey: BAWFROXNBSVTHQ-ANUFDVCNSA-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 3-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-ol?

The IUPAC name of 3-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-ol (CID 70313166) is 3-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-ol.

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

The canonical SMILES for 3-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCCCO)C3c3ccc(OC)cc3)cc21.

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

The InChIKey is BAWFROXNBSVTHQ-ANUFDVCNSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-32-14-3-11-30-12-16-35-25-10-5-21(17-24(25)30)20-36-27-19-29-18-26(34-15-4-13-31)28(27)22-6-8-23(33-2)9-7-22/h5-10,17,26-29,31H,3-4,11-16,18-20H2,1-2H3/t26-,27+,28?/m1/s1.

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

3-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-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 3-[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-1-ol is sourced from PubChem (CID 70313166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).