3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one

C33H47N3O6 — CID 25167031

About 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one

3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one (PubChem CID 25167031) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one
• PubChem CID: 25167031
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CC(C)C(=O)N4CCOCC4)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C33H47N3O6/c1-24(33(37)36-12-16-40-17-13-36)19-27-21-29(26-6-8-28(39-3)9-7-26)32(22-34-27)42-23-25-5-10-31-30(20-25)35(14-18-41-31)11-4-15-38-2/h5-10,20,24,27,29,32,34H,4,11-19,21-23H2,1-3H3/t24?,27-,29+,32-/m0/s1
• InChIKey: HRZQMBQFQIFAOS-GWDCTGHCSA-N
• XLogP: 3.85
• TPSA: 81.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
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-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one?

The IUPAC name of 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one (CID 25167031) is 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one.

What is the SMILES notation for 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one?

The canonical SMILES for 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one is COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CC(C)C(=O)N4CCOCC4)C[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one?

The InChIKey is HRZQMBQFQIFAOS-GWDCTGHCSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-24(33(37)36-12-16-40-17-13-36)19-27-21-29(26-6-8-28(39-3)9-7-26)32(22-34-27)42-23-25-5-10-31-30(20-25)35(14-18-41-31)11-4-15-38-2/h5-10,20,24,27,29,32,34H,4,11-19,21-23H2,1-3H3/t24?,27-,29+,32-/m0/s1.

What are the key properties of 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one?

3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one has a molecular weight of 581.75 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 25167031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).