[1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate

C33H49N3O6 — CID 59218104

About [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate

[1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate (PubChem CID 59218104) has the molecular formula C33H49N3O6 and a molecular weight of 583.77 g/mol. Its IUPAC name is [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate
• PubChem CID: 59218104
• Molecular Formula: C33H49N3O6
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.36
• IUPAC Name: [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN[C@@H](CC(OC(=O)N(C)C)C(C)C)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C33H49N3O6/c1-23(2)31(42-33(37)35(3)4)20-26-19-28(25-9-11-27(39-6)12-10-25)32(21-34-26)41-22-24-8-13-30-29(18-24)36(15-17-40-30)14-7-16-38-5/h8-13,18,23,26,28,31-32,34H,7,14-17,19-22H2,1-6H3/t26-,28-,31?,32+/m1/s1
• InChIKey: TVUDGYSRVQQZMU-DLWFOZATSA-N
• XLogP: 5.07
• TPSA: 81.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	5.07
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 [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate (CID 59218104) is [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate?

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

What is the InChIKey of [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate?

The InChIKey is TVUDGYSRVQQZMU-DLWFOZATSA-N. The full InChI is InChI=1S/C33H49N3O6/c1-23(2)31(42-33(37)35(3)4)20-26-19-28(25-9-11-27(39-6)12-10-25)32(21-34-26)41-22-24-8-13-30-29(18-24)36(15-17-40-30)14-7-16-38-5/h8-13,18,23,26,28,31-32,34H,7,14-17,19-22H2,1-6H3/t26-,28-,31?,32+/m1/s1.

What are the key properties of [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate?

[1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate has a molecular weight of 583.77 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-3-methylbutan-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59218104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).