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

C32H48N2O8 — CID 67496038

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

1-methoxy-3-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol (PubChem CID 67496038) has the molecular formula C32H48N2O8 and a molecular weight of 588.74 g/mol. Its IUPAC name is 1-methoxy-3-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol.

Molecular Properties

• Compound Name: 1-methoxy-3-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol
• PubChem CID: 67496038
• Molecular Formula: C32H48N2O8
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.34
• IUPAC Name: 1-methoxy-3-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCC(O)COC)[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C32H48N2O8/c1-36-13-4-11-34-12-14-40-29-10-7-25(17-28(29)34)21-41-30-18-33-19-31(42-23-27(35)22-38-3)32(30)26-8-5-24(6-9-26)20-39-16-15-37-2/h5-10,17,27,30-33,35H,4,11-16,18-23H2,1-3H3/t27?,30-,31+,32+/m0/s1
• InChIKey: RWSGHEXMFNIIQW-KQHASIONSA-N
• XLogP: 2.75
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-methoxy-3-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol (CID 67496038) is 1-methoxy-3-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol.

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

The canonical SMILES for 1-methoxy-3-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCC(O)COC)[C@@H]3c3ccc(COCCOC)cc3)cc21.

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

The InChIKey is RWSGHEXMFNIIQW-KQHASIONSA-N. The full InChI is InChI=1S/C32H48N2O8/c1-36-13-4-11-34-12-14-40-29-10-7-25(17-28(29)34)21-41-30-18-33-19-31(42-23-27(35)22-38-3)32(30)26-8-5-24(6-9-26)20-39-16-15-37-2/h5-10,17,27,30-33,35H,4,11-16,18-23H2,1-3H3/t27?,30-,31+,32+/m0/s1.

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

1-methoxy-3-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol has a molecular weight of 588.74 g/mol, XLogP of 2.75, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-3-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-ol is sourced from PubChem (CID 67496038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).