4-[(3S,4S,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 67496699

About 4-[(3S,4S,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

4-[(3S,4S,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 67496699) has the molecular formula C32H48N2O7 and a molecular weight of 572.74 g/mol. Its IUPAC name is 4-[(3S,4S,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: 4-[(3S,4S,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: 67496699
• Molecular Formula: C32H48N2O7
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.35
• IUPAC Name: 4-[(3S,4S,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: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCCC(C)O)[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C32H48N2O7/c1-24(35)11-15-39-30-20-33-21-31(32(30)27-8-5-25(6-9-27)22-38-18-17-37-3)41-23-26-7-10-29-28(19-26)34(13-16-40-29)12-4-14-36-2/h5-10,19,24,30-33,35H,4,11-18,20-23H2,1-3H3/t24?,30-,31+,32+/m1/s1
• InChIKey: UQCJZFKHPGGACT-GPUMFZLDSA-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 4-[(3S,4S,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 4-[(3S,4S,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 67496699) is 4-[(3S,4S,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 4-[(3S,4S,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 4-[(3S,4S,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 COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCCC(C)O)[C@@H]3c3ccc(COCCOC)cc3)cc21.

What is the InChIKey of 4-[(3S,4S,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 UQCJZFKHPGGACT-GPUMFZLDSA-N. The full InChI is InChI=1S/C32H48N2O7/c1-24(35)11-15-39-30-20-33-21-31(32(30)27-8-5-25(6-9-27)22-38-18-17-37-3)41-23-26-7-10-29-28(19-26)34(13-16-40-29)12-4-14-36-2/h5-10,19,24,30-33,35H,4,11-18,20-23H2,1-3H3/t24?,30-,31+,32+/m1/s1.

What are the key properties of 4-[(3S,4S,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?

4-[(3S,4S,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 4-[(3S,4S,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 67496699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).