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

C32H48N2O7 — CID 67495844

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

1-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol (PubChem CID 67495844) has the molecular formula C32H48N2O7 and a molecular weight of 572.74 g/mol. Its IUPAC name is 1-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol.

Molecular Properties

• Compound Name: 1-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol
• PubChem CID: 67495844
• Molecular Formula: C32H48N2O7
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.35
• IUPAC Name: 1-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol
• SMILES: CCC(O)CO[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(COCCOC)cc1
• InChI: InChI=1S/C32H48N2O7/c1-4-27(35)23-41-31-20-33-19-30(32(31)26-9-6-24(7-10-26)21-38-17-16-37-3)40-22-25-8-11-29-28(18-25)34(13-15-39-29)12-5-14-36-2/h6-11,18,27,30-33,35H,4-5,12-17,19-23H2,1-3H3/t27?,30-,31+,32+/m0/s1
• InChIKey: ICEOGHLCSGQUCH-KQHASIONSA-N
• XLogP: 3.51
• TPSA: 90.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	3.51
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 1-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol?

The IUPAC name of 1-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol (CID 67495844) is 1-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol.

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

The canonical SMILES for 1-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol is CCC(O)CO[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(COCCOC)cc1.

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

The InChIKey is ICEOGHLCSGQUCH-KQHASIONSA-N. The full InChI is InChI=1S/C32H48N2O7/c1-4-27(35)23-41-31-20-33-19-30(32(31)26-9-6-24(7-10-26)21-38-17-16-37-3)40-22-25-8-11-29-28(18-25)34(13-15-39-29)12-5-14-36-2/h6-11,18,27,30-33,35H,4-5,12-17,19-23H2,1-3H3/t27?,30-,31+,32+/m0/s1.

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

1-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol has a molecular weight of 572.74 g/mol, XLogP of 3.51, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol is sourced from PubChem (CID 67495844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).