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

C18H18N2O4 — CID 679267

IUPAC(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(OC)c1
InChIInChI=1S/C18H18N2O4/c1-22-10-6-7-11(15(8-10)23-2)16-12(9-19)18(20)24-14-5-3-4-13(21)17(14)16/h6-8,16H,3-5,20H2,1-2H3/t16-/m1/s1
InChIKeyNKBDKRKVRGVADB-MRXNPFEDSA-N
MW326.35 g/mol
LogP2.52
Rot. Bonds3

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

(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 679267) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID679267
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(OC)c1
InChIInChI=1S/C18H18N2O4/c1-22-10-6-7-11(15(8-10)23-2)16-12(9-19)18(20)24-14-5-3-4-13(21)17(14)16/h6-8,16H,3-5,20H2,1-2H3/t16-/m1/s1
InChIKeyNKBDKRKVRGVADB-MRXNPFEDSA-N
XLogP2.52
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4S)-2-amino-4-(2,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002377
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
ethyl (4S)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1019693
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
(4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 997280
2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3637906
2-amino-4-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 56679787
(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1119266
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1311878
(4R)-2-amino-4-(4-butoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7013357

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 679267) is (4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(OC)c1.
What is the InChIKey of (4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is NKBDKRKVRGVADB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-22-10-6-7-11(15(8-10)23-2)16-12(9-19)18(20)24-14-5-3-4-13(21)17(14)16/h6-8,16H,3-5,20H2,1-2H3/t16-/m1/s1.
What are the key properties of (4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 326.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 679267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).