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

C34H50N4O5 — CID 59218158

IUPAC3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)N4CCNCC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C34H50N4O5/c1-34(2,33(39)38-15-12-35-13-16-38)22-27-21-29(26-7-9-28(41-4)10-8-26)32(23-36-27)43-24-25-6-11-31-30(20-25)37(17-19-42-31)14-5-18-40-3/h6-11,20,27,29,32,35-36H,5,12-19,21-24H2,1-4H3/t27-,29+,32-/m0/s1
InChIKeyAQKSOIMCEINTJY-UMZKNKDHSA-N
MW594.80 g/mol
LogP3.81
Rot. Bonds12

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

3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one (PubChem CID 59218158) has the molecular formula C34H50N4O5 and a molecular weight of 594.80 g/mol. Its IUPAC name is 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one
PubChem CID59218158
Molecular FormulaC34H50N4O5
Molecular Weight594.80 g/mol
Exact Mass594.38
IUPAC Name3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)N4CCNCC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C34H50N4O5/c1-34(2,33(39)38-15-12-35-13-16-38)22-27-21-29(26-7-9-28(41-4)10-8-26)32(23-36-27)43-24-25-6-11-31-30(20-25)37(17-19-42-31)14-5-18-40-3/h6-11,20,27,29,32,35-36H,5,12-19,21-24H2,1-4H3/t27-,29+,32-/m0/s1
InChIKeyAQKSOIMCEINTJY-UMZKNKDHSA-N
XLogP3.81
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.80
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one with MolForge

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-ethyl-6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 3240827
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 5307203
1-(2-Ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 16018217
4-(2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxobutanamide
CID 22512873
1-[(3S,3aR)-3-[3-(4-acetylpiperazin-1-ium-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydro-2H-pyrazolo[5,1-c][1,4]benzoxazin-10-ium-2-yl]ethanone
CID 24916959
6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-N-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]hexanamide
CID 134133483
6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-N-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]hexanamide
CID 134144864
4-(2,6-dimethyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide
CID 22512857
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxobutanamide
CID 22512869
N-[(2-Ethoxyphenyl)methyl]-1-(2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018225
N-[2-(2,4-Dimethoxyphenyl)ethyl]-1-(2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018245
N-[2-(4-Ethoxyphenyl)ethyl]-1-(2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018247

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one (CID 59218158) is 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one is COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)N4CCNCC4)C[C@@H]3c3ccc(OC)cc3)cc21.
What is the InChIKey of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one?
The InChIKey is AQKSOIMCEINTJY-UMZKNKDHSA-N. The full InChI is InChI=1S/C34H50N4O5/c1-34(2,33(39)38-15-12-35-13-16-38)22-27-21-29(26-7-9-28(41-4)10-8-26)32(23-36-27)43-24-25-6-11-31-30(20-25)37(17-19-42-31)14-5-18-40-3/h6-11,20,27,29,32,35-36H,5,12-19,21-24H2,1-4H3/t27-,29+,32-/m0/s1.
What are the key properties of 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one?
3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one has a molecular weight of 594.80 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethyl-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 59218158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).