4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate

C45H64N4O8 — CID 142389442

IUPAC4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCC.CCN(c1cc(-c2ccc(OCCCCOc3cc(C(C(=O)OC)C(C)C)on3)cc2)cc(C=O)c1C)C1CCOCC1.CNCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C34H44N2O7.C9H14N2O.C2H6/c1-6-36(28-13-17-40-18-14-28)30-20-26(19-27(22-37)24(30)4)25-9-11-29(12-10-25)41-15-7-8-16-42-32-21-31(43-35-32)33(23(2)3)34(38)39-5;1-6-4-7(2)11-9(12)8(6)5-10-3;1-2/h9-12,19-23,28,33H,6-8,13-18H2,1-5H3;4,10H,5H2,1-3H3,(H,11,12);1-2H3
InChIKeyORVOCWRSVMJINO-UHFFFAOYSA-N
MW789.03 g/mol
LogP8.36
Rot. Bonds17

About 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate

4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 142389442) has the molecular formula C45H64N4O8 and a molecular weight of 789.03 g/mol. Its IUPAC name is 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Name4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID142389442
Molecular FormulaC45H64N4O8
Molecular Weight789.03 g/mol
Exact Mass788.47
IUPAC Name4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCC.CCN(c1cc(-c2ccc(OCCCCOc3cc(C(C(=O)OC)C(C)C)on3)cc2)cc(C=O)c1C)C1CCOCC1.CNCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C34H44N2O7.C9H14N2O.C2H6/c1-6-36(28-13-17-40-18-14-28)30-20-26(19-27(22-37)24(30)4)25-9-11-29(12-10-25)41-15-7-8-16-42-32-21-31(43-35-32)33(23(2)3)34(38)39-5;1-6-4-7(2)11-9(12)8(6)5-10-3;1-2/h9-12,19-23,28,33H,6-8,13-18H2,1-5H3;4,10H,5H2,1-3H3,(H,11,12);1-2H3
InChIKeyORVOCWRSVMJINO-UHFFFAOYSA-N
XLogP8.36
TPSA145.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.03
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate with MolForge

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Related Compounds

2-[3-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 135147400
methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 135179412
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
benzyl 4-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propyl]piperazine-1-carboxylate
CID 135167722
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methyl-2-oxo-1'-propan-2-ylspiro[indole-3,4'-piperidine]-6-yl)benzamide
CID 162705625
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(prop-2-enoylamino)phenyl]benzamide
CID 175321045
(2S)-2-[5-[2-[[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenyl]methoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 135147273
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-propan-2-ylbenzamide
CID 90151374
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]phenyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 135147306
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methylbenzamide
CID 135179319
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1'-ethyl-1-methyl-2-oxospiro[indole-3,4'-piperidine]-6-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 155152885

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 142389442) is 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate is CC.CCN(c1cc(-c2ccc(OCCCCOc3cc(C(C(=O)OC)C(C)C)on3)cc2)cc(C=O)c1C)C1CCOCC1.CNCc1c(C)cc(C)[nH]c1=O.
What is the InChIKey of 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is ORVOCWRSVMJINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O7.C9H14N2O.C2H6/c1-6-36(28-13-17-40-18-14-28)30-20-26(19-27(22-37)24(30)4)25-9-11-29(12-10-25)41-15-7-8-16-42-32-21-31(43-35-32)33(23(2)3)34(38)39-5;1-6-4-7(2)11-9(12)8(6)5-10-3;1-2/h9-12,19-23,28,33H,6-8,13-18H2,1-5H3;4,10H,5H2,1-3H3,(H,11,12);1-2H3.
What are the key properties of 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?
4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 789.03 g/mol, XLogP of 8.36, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-(methylaminomethyl)-1H-pyridin-2-one;ethane;methyl 2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-5-formyl-4-methylphenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 142389442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).