(2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol

C33H42N2O6 — CID 59457260

About (2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol

(2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol (PubChem CID 59457260) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is (2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol
• PubChem CID: 59457260
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: (2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC[C@H](O)COc4ccccc4)cc3)cc21
• InChI: InChI=1S/C33H42N2O6/c1-37-18-5-16-35-17-19-38-32-13-8-25(20-31(32)35)22-41-33-21-34-15-14-30(33)26-9-11-29(12-10-26)40-24-27(36)23-39-28-6-3-2-4-7-28/h2-4,6-13,20,27,30,33-34,36H,5,14-19,21-24H2,1H3/t27-,30-,33+/m1/s1
• InChIKey: PTLATCRVRBBOGB-JUQKIHQQSA-N
• XLogP: 4.40
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	4.40
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 (2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol?

The IUPAC name of (2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol (CID 59457260) is (2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC[C@H](O)COc4ccccc4)cc3)cc21.

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

The InChIKey is PTLATCRVRBBOGB-JUQKIHQQSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-37-18-5-16-35-17-19-38-32-13-8-25(20-31(32)35)22-41-33-21-34-15-14-30(33)26-9-11-29(12-10-26)40-24-27(36)23-39-28-6-3-2-4-7-28/h2-4,6-13,20,27,30,33-34,36H,5,14-19,21-24H2,1H3/t27-,30-,33+/m1/s1.

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

(2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol has a molecular weight of 562.71 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol is sourced from PubChem (CID 59457260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).