but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione

C27H35N3O7 — CID 145200854

IUPACbut-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione
SMILESC=C(CC)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O.O=C1CNC(=O)C1
InChIInChI=1S/C23H30N2O5.C4H5NO2/c1-7-9-11-15-18(19-16(28-5)12-10-13-17(19)29-6)21(26)20(22(27)25-15)23(24-4)30-14(3)8-2;6-3-1-4(7)5-2-3/h10,12-13H,3,7-9,11H2,1-2,4-6H3,(H2,25,26,27);1-2H2,(H,5,7)/b24-23-;
InChIKeySCLDZUYQWWBZED-DCXSSQDFSA-N
MW513.59 g/mol
LogP3.50
Rot. Bonds9

About but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione

but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione (PubChem CID 145200854) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione.

Molecular Properties

Compound Namebut-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione
PubChem CID145200854
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Namebut-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione
SMILESC=C(CC)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O.O=C1CNC(=O)C1
InChIInChI=1S/C23H30N2O5.C4H5NO2/c1-7-9-11-15-18(19-16(28-5)12-10-13-17(19)29-6)21(26)20(22(27)25-15)23(24-4)30-14(3)8-2;6-3-1-4(7)5-2-3/h10,12-13H,3,7-9,11H2,1-2,4-6H3,(H2,25,26,27);1-2H2,(H,5,7)/b24-23-;
InChIKeySCLDZUYQWWBZED-DCXSSQDFSA-N
XLogP3.50
TPSA139.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

propyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200805
3-(3,4-difluorophenoxy)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200694
3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200679
3-(3-methyl-1,2-oxazol-5-yl)prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200825
4-(2-methoxyphenyl)penta-1,4-dien-2-yl 6-butyl-5-(2,6-diethylphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200913
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(1-phenylethenyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 145296579
4-[(Z)-but-1-en-3-ynyl]iminobutyl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200850
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridine-3-carbaldehyde
CID 146342580
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 129032287
3-(4-chlorophenyl)prop-1-en-2-yl 6-cyclopentyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
CID 145200750
6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one
CID 145200862
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)-1H-pyridin-2-one
CID 129032325

Frequently Asked Questions

What is the IUPAC name of but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione?
The IUPAC name of but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione (CID 145200854) is but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione.
What is the SMILES notation for but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione?
The canonical SMILES for but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione is C=C(CC)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O.O=C1CNC(=O)C1.
What is the InChIKey of but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione?
The InChIKey is SCLDZUYQWWBZED-DCXSSQDFSA-N. The full InChI is InChI=1S/C23H30N2O5.C4H5NO2/c1-7-9-11-15-18(19-16(28-5)12-10-13-17(19)29-6)21(26)20(22(27)25-15)23(24-4)30-14(3)8-2;6-3-1-4(7)5-2-3/h10,12-13H,3,7-9,11H2,1-2,4-6H3,(H2,25,26,27);1-2H2,(H,5,7)/b24-23-;.
What are the key properties of but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione?
but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione has a molecular weight of 513.59 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate;pyrrolidine-2,4-dione is sourced from PubChem (CID 145200854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).