2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile

C22H19N3O3 — CID 141484310

IUPAC2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile
SMILESCOc1ccc2nc3c(cc2c1)C(C(C#N)C#N)C1=C(CC(C)(C)CC1=O)O3
InChIInChI=1S/C22H19N3O3/c1-22(2)8-17(26)20-18(9-22)28-21-15(19(20)13(10-23)11-24)7-12-6-14(27-3)4-5-16(12)25-21/h4-7,13,19H,8-9H2,1-3H3
InChIKeyUKZRFAWJVURMRJ-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.03
Rot. Bonds2

About 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile

2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile (PubChem CID 141484310) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile.

Molecular Properties

Compound Name2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile
PubChem CID141484310
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile
SMILESCOc1ccc2nc3c(cc2c1)C(C(C#N)C#N)C1=C(CC(C)(C)CC1=O)O3
InChIInChI=1S/C22H19N3O3/c1-22(2)8-17(26)20-18(9-22)28-21-15(19(20)13(10-23)11-24)7-12-6-14(27-3)4-5-16(12)25-21/h4-7,13,19H,8-9H2,1-3H3
InChIKeyUKZRFAWJVURMRJ-UHFFFAOYSA-N
XLogP4.03
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile with MolForge

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Related Compounds

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4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile
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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
(4S)-2-amino-4-(2-chloro-6-ethylquinolin-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1132020
3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 171919273
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2024583
(9R)-13-[4-(dimethylamino)phenyl]-9-(4-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 40964988
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2001869
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-(4-methylphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2001010
9-(4-methoxyphenyl)-5,5-dimethyl-13-(4-methylphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 3719646
(9R)-9-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2025694

Frequently Asked Questions

What is the IUPAC name of 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile?
The IUPAC name of 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile (CID 141484310) is 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile.
What is the SMILES notation for 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile?
The canonical SMILES for 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile is COc1ccc2nc3c(cc2c1)C(C(C#N)C#N)C1=C(CC(C)(C)CC1=O)O3.
What is the InChIKey of 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile?
The InChIKey is UKZRFAWJVURMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-22(2)8-17(26)20-18(9-22)28-21-15(19(20)13(10-23)11-24)7-12-6-14(27-3)4-5-16(12)25-21/h4-7,13,19H,8-9H2,1-3H3.
What are the key properties of 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile?
2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile has a molecular weight of 373.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methoxy-3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile is sourced from PubChem (CID 141484310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).