[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate

C23H26N2O4 — CID 3110186

IUPAC[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)cc1C
InChIInChI=1S/C23H26N2O4/c1-12-6-13(2)16(7-15(12)11-28-14(3)26)20-17(10-24)22(25)29-19-9-23(4,5)8-18(27)21(19)20/h6-7,20H,8-9,11,25H2,1-5H3
InChIKeyHPSVGWJEQWEMNI-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.82
Rot. Bonds3

About [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate

[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate (PubChem CID 3110186) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate.

Molecular Properties

Compound Name[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate
PubChem CID3110186
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)cc1C
InChIInChI=1S/C23H26N2O4/c1-12-6-13(2)16(7-15(12)11-28-14(3)26)20-17(10-24)22(25)29-19-9-23(4,5)8-18(27)21(19)20/h6-7,20H,8-9,11,25H2,1-5H3
InChIKeyHPSVGWJEQWEMNI-UHFFFAOYSA-N
XLogP3.82
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate 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

[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] acetate
CID 1243376
2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4160660
2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 5154289
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] acetate
CID 2864640
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2841038
(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 41005899
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
methyl (4R)-2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 51389097
2-amino-4-(2,4-dimethoxy-3-methylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839310
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-prop-2-enoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7259144
(4R)-2-amino-4-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1286422

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate?
The IUPAC name of [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate (CID 3110186) is [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate.
What is the SMILES notation for [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate?
The canonical SMILES for [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate is CC(=O)OCc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)cc1C.
What is the InChIKey of [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate?
The InChIKey is HPSVGWJEQWEMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-12-6-13(2)16(7-15(12)11-28-14(3)26)20-17(10-24)22(25)29-19-9-23(4,5)8-18(27)21(19)20/h6-7,20H,8-9,11,25H2,1-5H3.
What are the key properties of [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate?
[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate has a molecular weight of 394.47 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2,4-dimethylphenyl]methyl acetate is sourced from PubChem (CID 3110186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).