[1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate

C33H48N2O6 — CID 59176178

About [1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate

[1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate (PubChem CID 59176178) has the molecular formula C33H48N2O6 and a molecular weight of 568.76 g/mol. Its IUPAC name is [1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate
• PubChem CID: 59176178
• Molecular Formula: C33H48N2O6
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.35
• IUPAC Name: [1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)OC(=O)N(C)C)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C33H48N2O6/c1-33(2,41-32(36)34(3)4)22-24-8-14-30(28(20-24)26-10-12-27(38-6)13-11-26)40-23-25-9-15-31-29(21-25)35(17-19-39-31)16-7-18-37-5/h9-13,15,21,24,28,30H,7-8,14,16-20,22-23H2,1-6H3/t24-,28+,30-/m0/s1
• InChIKey: WDABRYZAXOYQDO-XGSJXSIHSA-N
• XLogP: 6.27
• TPSA: 69.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate (CID 59176178) is [1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate.

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

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

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

The InChIKey is WDABRYZAXOYQDO-XGSJXSIHSA-N. The full InChI is InChI=1S/C33H48N2O6/c1-33(2,41-32(36)34(3)4)22-24-8-14-30(28(20-24)26-10-12-27(38-6)13-11-26)40-23-25-9-15-31-29(21-25)35(17-19-39-31)16-7-18-37-5/h9-13,15,21,24,28,30H,7-8,14,16-20,22-23H2,1-6H3/t24-,28+,30-/m0/s1.

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

[1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate has a molecular weight of 568.76 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2-methylpropan-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59176178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).