(4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide

C16H16BrN3O3 — CID 7809392

IUPAC(4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
SMILESCOc1cc(Br)c([C@H]2C(C(N)=O)=C(C)N=C(C)C2C#N)cc1O
InChIInChI=1S/C16H16BrN3O3/c1-7-10(6-18)15(14(16(19)22)8(2)20-7)9-4-12(21)13(23-3)5-11(9)17/h4-5,10,15,21H,1-3H3,(H2,19,22)/t10?,15-/m1/s1
InChIKeyWQUYBEDGNJTCGA-GENIYJEYSA-N
MW378.23 g/mol
LogP2.62
Rot. Bonds3

About (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide

(4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide (PubChem CID 7809392) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
PubChem CID7809392
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name(4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
SMILESCOc1cc(Br)c([C@H]2C(C(N)=O)=C(C)N=C(C)C2C#N)cc1O
InChIInChI=1S/C16H16BrN3O3/c1-7-10(6-18)15(14(16(19)22)8(2)20-7)9-4-12(21)13(23-3)5-11(9)17/h4-5,10,15,21H,1-3H3,(H2,19,22)/t10?,15-/m1/s1
InChIKeyWQUYBEDGNJTCGA-GENIYJEYSA-N
XLogP2.62
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide with MolForge

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Related Compounds

4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
CID 91066592
3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 169482902
4-(3,4-dimethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile
CID 85485431
prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
CID 7109475
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7967398
ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate
CID 91422778
methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate
CID 7201471
methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 7733372
5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2713782
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 60593948
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
CID 75268561

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide (CID 7809392) is (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide is COc1cc(Br)c([C@H]2C(C(N)=O)=C(C)N=C(C)C2C#N)cc1O.
What is the InChIKey of (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide?
The InChIKey is WQUYBEDGNJTCGA-GENIYJEYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-7-10(6-18)15(14(16(19)22)8(2)20-7)9-4-12(21)13(23-3)5-11(9)17/h4-5,10,15,21H,1-3H3,(H2,19,22)/t10?,15-/m1/s1.
What are the key properties of (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide?
(4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 378.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-bromo-5-hydroxy-4-methoxyphenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 7809392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).