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

C18H18N2O4 — CID 722101

IUPAC(4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(OC)cc([C@@H]2C(C#N)=C(N)OC3=C2CCCC3=O)c1
InChIInChI=1S/C18H18N2O4/c1-22-11-6-10(7-12(8-11)23-2)16-13-4-3-5-15(21)17(13)24-18(20)14(16)9-19/h6-8,16H,3-5,20H2,1-2H3/t16-/m0/s1
InChIKeyIFXKJIPTIYDWCM-INIZCTEOSA-N
MW326.35 g/mol
LogP2.52
Rot. Bonds3

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

(4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 722101) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID722101
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(OC)cc([C@@H]2C(C#N)=C(N)OC3=C2CCCC3=O)c1
InChIInChI=1S/C18H18N2O4/c1-22-11-6-10(7-12(8-11)23-2)16-13-4-3-5-15(21)17(13)24-18(20)14(16)9-19/h6-8,16H,3-5,20H2,1-2H3/t16-/m0/s1
InChIKeyIFXKJIPTIYDWCM-INIZCTEOSA-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

2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4010710
(4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 722058
(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035655
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3441737
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508
(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
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
2-amino-4-(4-cyanophenyl)-8-methoxy-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 23659851
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535
2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 5242125

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 722101) is (4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile is COc1cc(OC)cc([C@@H]2C(C#N)=C(N)OC3=C2CCCC3=O)c1.
What is the InChIKey of (4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is IFXKJIPTIYDWCM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-22-11-6-10(7-12(8-11)23-2)16-13-4-3-5-15(21)17(13)24-18(20)14(16)9-19/h6-8,16H,3-5,20H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-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 (4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 722101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).