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-morpholin-4-ylpropan-1-one

C34H49N3O6 — CID 59218155

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-morpholin-4-ylpropan-1-one
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)N4CCOCC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C34H49N3O6/c1-34(2,33(38)37-13-17-41-18-14-37)22-27-21-29(26-7-9-28(40-4)10-8-26)32(23-35-27)43-24-25-6-11-31-30(20-25)36(15-19-42-31)12-5-16-39-3/h6-11,20,27,29,32,35H,5,12-19,21-24H2,1-4H3/t27-,29+,32-/m0/s1
InChIKeyIEOOJMADXLXRLY-UMZKNKDHSA-N
MW595.78 g/mol
LogP4.24
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-morpholin-4-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-morpholin-4-ylpropan-1-one (PubChem CID 59218155) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 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-morpholin-4-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-morpholin-4-ylpropan-1-one
PubChem CID59218155
Molecular FormulaC34H49N3O6
Molecular Weight595.78 g/mol
Exact Mass595.36
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-morpholin-4-ylpropan-1-one
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)N4CCOCC4)C[C@@H]3c3ccc(OC)cc3)cc21
InChIInChI=1S/C34H49N3O6/c1-34(2,33(38)37-13-17-41-18-14-37)22-27-21-29(26-7-9-28(40-4)10-8-26)32(23-35-27)43-24-25-6-11-31-30(20-25)36(15-19-42-31)12-5-16-39-3/h6-11,20,27,29,32,35H,5,12-19,21-24H2,1-4H3/t27-,29+,32-/m0/s1
InChIKeyIEOOJMADXLXRLY-UMZKNKDHSA-N
XLogP4.24
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.78
LogP ≤ 54.24
H-Bond Donors ≤ 51
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-morpholin-4-ylpropan-1-one with MolForge

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Related Compounds

4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methoxyphenyl)-4-oxobutanamide
CID 16016675
N-[2-(4-Ethoxyphenyl)ethyl]-1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018183
N-[2-(Cyclohex-1-EN-1-YL)ethyl]-1-(2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018205
1-(2-Ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 16018217
N-[2-(Cyclohex-1-EN-1-YL)ethyl]-1-(2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 16018223
1-[4-(2,6-Dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide
CID 22512816
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
CID 22512847
N-[2-(2,4-Dimethoxyphenyl)ethyl]-1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 22521677
1-(2-Ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 22521687
1-(2,6-Dimethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 16018197
4-(2,6-dimethyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide
CID 22512857
N-[(2-Methoxyphenyl)methyl]-4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)-4-oxobutanamide
CID 22512923

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-morpholin-4-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-morpholin-4-ylpropan-1-one (CID 59218155) 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-morpholin-4-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-morpholin-4-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-morpholin-4-ylpropan-1-one is COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CC(C)(C)C(=O)N4CCOCC4)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-morpholin-4-ylpropan-1-one?
The InChIKey is IEOOJMADXLXRLY-UMZKNKDHSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-34(2,33(38)37-13-17-41-18-14-37)22-27-21-29(26-7-9-28(40-4)10-8-26)32(23-35-27)43-24-25-6-11-31-30(20-25)36(15-19-42-31)12-5-16-39-3/h6-11,20,27,29,32,35H,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-morpholin-4-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-morpholin-4-ylpropan-1-one has a molecular weight of 595.78 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 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-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 59218155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).