2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile

C21H16BrN3O4 — CID 24829344

IUPAC2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc(Br)c1O
InChIInChI=1S/C21H16BrN3O4/c1-25-14-6-4-3-5-11(14)19-17(21(25)27)16(12(9-23)20(24)29-19)10-7-13(22)18(26)15(8-10)28-2/h3-8,16,26H,24H2,1-2H3
InChIKeyBCJQCDHBBFTYKG-UHFFFAOYSA-N
MW454.28 g/mol
LogP3.23
Rot. Bonds2

About 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile

2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 24829344) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID24829344
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc(Br)c1O
InChIInChI=1S/C21H16BrN3O4/c1-25-14-6-4-3-5-11(14)19-17(21(25)27)16(12(9-23)20(24)29-19)10-7-13(22)18(26)15(8-10)28-2/h3-8,16,26H,24H2,1-2H3
InChIKeyBCJQCDHBBFTYKG-UHFFFAOYSA-N
XLogP3.23
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4905437
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 10273361
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 16038359
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23655239
2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853534
2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853535
4-(2-amino-3-cyano-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl acetate
CID 24853536
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 24854519
4,4'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methanediyl]bis(1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)
CID 3106661
2-{[4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(2-methylphenyl)acetamide
CID 4643728
2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4911349
2-amino-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24854584

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (CID 24829344) is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc(Br)c1O.
What is the InChIKey of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is BCJQCDHBBFTYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-25-14-6-4-3-5-11(14)19-17(21(25)27)16(12(9-23)20(24)29-19)10-7-13(22)18(26)15(8-10)28-2/h3-8,16,26H,24H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 454.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 24829344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).