3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate

C24H31FN2O3 — CID 91089111

IUPAC3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(CCC)=C(C(=O)OCCC(C)(C)C)C1c1ccc(F)cc1OC
InChIInChI=1S/C24H31FN2O3/c1-8-9-18-21(23(28)30-13-12-24(3,4)5)20(22(26-6)15(2)27-18)17-11-10-16(25)14-19(17)29-7/h10-11,14,20,22H,8-9,12-13H2,1-5,7H3
InChIKeyQDKHTUIBXBXODT-UHFFFAOYSA-N
MW414.52 g/mol
LogP5.71
Rot. Bonds7

About 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate

3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 91089111) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate
PubChem CID91089111
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(CCC)=C(C(=O)OCCC(C)(C)C)C1c1ccc(F)cc1OC
InChIInChI=1S/C24H31FN2O3/c1-8-9-18-21(23(28)30-13-12-24(3,4)5)20(22(26-6)15(2)27-18)17-11-10-16(25)14-19(17)29-7/h10-11,14,20,22H,8-9,12-13H2,1-5,7H3
InChIKeyQDKHTUIBXBXODT-UHFFFAOYSA-N
XLogP5.71
TPSA52.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91278730
methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90709090
propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91248982
3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11712123
ethyl (5Z)-6-amino-5-(aminomethylidene)-4-(2-chloro-4-fluorophenyl)-2-propyl-4H-pyridine-3-carboxylate
CID 142173588
propyl 5-fluoro-2-methoxybenzoate
CID 78846828
ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859
butyl 2-(4-fluoro-2-methoxyanilino)acetate
CID 54968572
butyl 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70321400
propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91162588
3,3-dimethylbutyl 2-fluoro-3-methylbenzoate
CID 81478597
2-(4-fluoro-2-methoxyanilino)butanamide
CID 62900802

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate (CID 91089111) is 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate is [C-]#[N+]C1C(C)=NC(CCC)=C(C(=O)OCCC(C)(C)C)C1c1ccc(F)cc1OC.
What is the InChIKey of 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is QDKHTUIBXBXODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-8-9-18-21(23(28)30-13-12-24(3,4)5)20(22(26-6)15(2)27-18)17-11-10-16(25)14-19(17)29-7/h10-11,14,20,22H,8-9,12-13H2,1-5,7H3.
What are the key properties of 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate?
3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 414.52 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91089111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).