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

C19H20N2O5 — CID 996247

IUPAC(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C19H20N2O5/c1-23-14-7-10(8-15(24-2)18(14)25-3)16-11(9-20)19(21)26-13-6-4-5-12(22)17(13)16/h7-8,16H,4-6,21H2,1-3H3/t16-/m1/s1
InChIKeyMGAPXHMQKRYIGS-MRXNPFEDSA-N
MW356.38 g/mol
LogP2.53
Rot. Bonds4

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

(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 996247) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID996247
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C19H20N2O5/c1-23-14-7-10(8-15(24-2)18(14)25-3)16-11(9-20)19(21)26-13-6-4-5-12(22)17(13)16/h7-8,16H,4-6,21H2,1-3H3/t16-/m1/s1
InChIKeyMGAPXHMQKRYIGS-MRXNPFEDSA-N
XLogP2.53
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
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-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126144852
(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-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312786
(4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133452
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1119266
(4R)-2-amino-4-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1162673
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 996247) is (4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1OC.
What is the InChIKey of (4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is MGAPXHMQKRYIGS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-23-14-7-10(8-15(24-2)18(14)25-3)16-11(9-20)19(21)26-13-6-4-5-12(22)17(13)16/h7-8,16H,4-6,21H2,1-3H3/t16-/m1/s1.
What are the key properties of (4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 356.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 996247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).