2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C22H20ClN3O3 — CID 3167679

IUPAC2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c(Cl)nc2c1
InChIInChI=1S/C22H20ClN3O3/c1-22(2)8-16(27)19-17(9-22)29-21(25)14(10-24)18(19)13-6-11-4-5-12(28-3)7-15(11)26-20(13)23/h4-7,18H,8-9,25H2,1-3H3
InChIKeyJURDNDHPYLLKRU-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.35
Rot. Bonds2

About 2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3167679) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3167679
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c(Cl)nc2c1
InChIInChI=1S/C22H20ClN3O3/c1-22(2)8-16(27)19-17(9-22)29-21(25)14(10-24)18(19)13-6-11-4-5-12(28-3)7-15(11)26-20(13)23/h4-7,18H,8-9,25H2,1-3H3
InChIKeyJURDNDHPYLLKRU-UHFFFAOYSA-N
XLogP4.35
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-4-(2-chloro-6-ethylquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1132020
2-amino-4-(6-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 132819823
2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3169150
10-amino-12-(2-chloro-7-methoxyquinolin-3-yl)-16,16-dimethyl-19-oxa-2-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,13(18)-tetraen-14-one
CID 127050522
prop-2-enyl 6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169410
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
2-amino-4-(2,4-dimethoxy-3-methylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839310
ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 1132030
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
(4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1130181
2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4016369
2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3379028

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3167679) is 2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1ccc2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c(Cl)nc2c1.
What is the InChIKey of 2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is JURDNDHPYLLKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-22(2)8-16(27)19-17(9-22)29-21(25)14(10-24)18(19)13-6-11-4-5-12(28-3)7-15(11)26-20(13)23/h4-7,18H,8-9,25H2,1-3H3.
What are the key properties of 2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 409.87 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3167679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).