(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C18H18N2O5 — CID 672974

IUPAC(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1O
InChIInChI=1S/C18H18N2O5/c1-23-13-6-9(7-14(24-2)17(13)22)15-10(8-19)18(20)25-12-5-3-4-11(21)16(12)15/h6-7,15,22H,3-5,20H2,1-2H3/t15-/m1/s1
InChIKeyRLVNFFJUKITEDP-OAHLLOKOSA-N
MW342.35 g/mol
LogP2.22
Rot. Bonds3

About (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 672974) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID672974
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1O
InChIInChI=1S/C18H18N2O5/c1-23-13-6-9(7-14(24-2)17(13)22)15-10(8-19)18(20)25-12-5-3-4-11(21)16(12)15/h6-7,15,22H,3-5,20H2,1-2H3/t15-/m1/s1
InChIKeyRLVNFFJUKITEDP-OAHLLOKOSA-N
XLogP2.22
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile 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

(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1311878
2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 71681464
(4R)-2-amino-4-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1162673
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679267
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate
CID 2908040
methyl 4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]benzoate
CID 672977
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
(4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2196770
(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126144852

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 672974) is (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1O.
What is the InChIKey of (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is RLVNFFJUKITEDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-23-13-6-9(7-14(24-2)17(13)22)15-10(8-19)18(20)25-12-5-3-4-11(21)16(12)15/h6-7,15,22H,3-5,20H2,1-2H3/t15-/m1/s1.
What are the key properties of (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 342.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 672974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).