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

C20H22N2O5 — CID 2839016

IUPAC2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)c(OC)c1OC
InChIInChI=1S/C20H22N2O5/c1-10-7-13(23)17-15(8-10)27-20(22)12(9-21)16(17)11-5-6-14(24-2)19(26-4)18(11)25-3/h5-6,10,16H,7-8,22H2,1-4H3
InChIKeyOUUZFLSIDLGBDH-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.77
Rot. Bonds4

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

2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2839016) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2839016
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)c(OC)c1OC
InChIInChI=1S/C20H22N2O5/c1-10-7-13(23)17-15(8-10)27-20(22)12(9-21)16(17)11-5-6-14(24-2)19(26-4)18(11)25-3/h5-6,10,16H,7-8,22H2,1-4H3
InChIKeyOUUZFLSIDLGBDH-UHFFFAOYSA-N
XLogP2.77
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R,7S)-2-amino-5-oxo-7-phenyl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1377775
2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839557
2-amino-4-(2,4-dimethoxy-3-methylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839310
(4S,7S)-2-amino-4-[4-(dimethylamino)phenyl]-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 766266
2-amino-4-(furan-3-yl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839155
2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839204
(4R,7R)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765331
(4R,7S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068180
2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839202
(4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765477
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068230

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2839016) is 2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)c(OC)c1OC.
What is the InChIKey of 2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is OUUZFLSIDLGBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-10-7-13(23)17-15(8-10)27-20(22)12(9-21)16(17)11-5-6-14(24-2)19(26-4)18(11)25-3/h5-6,10,16H,7-8,22H2,1-4H3.
What are the key properties of 2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 370.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2839016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).