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

C21H16BrN3O3 — CID 24853535

IUPAC2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc1Br
InChIInChI=1S/C21H16BrN3O3/c1-25-15-6-4-3-5-12(15)19-18(21(25)26)17(13(10-23)20(24)28-19)11-7-8-16(27-2)14(22)9-11/h3-9,17H,24H2,1-2H3
InChIKeyJTNIHGUWKBCCLH-UHFFFAOYSA-N
MW438.28 g/mol
LogP3.53
Rot. Bonds2

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

2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 24853535) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID24853535
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc1Br
InChIInChI=1S/C21H16BrN3O3/c1-25-15-6-4-3-5-12(15)19-18(21(25)26)17(13(10-23)20(24)28-19)11-7-8-16(27-2)14(22)9-11/h3-9,17H,24H2,1-2H3
InChIKeyJTNIHGUWKBCCLH-UHFFFAOYSA-N
XLogP3.53
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (CID 24853535) is 2-amino-4-(3-bromo-4-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-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc1Br.
What is the InChIKey of 2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is JTNIHGUWKBCCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-25-15-6-4-3-5-12(15)19-18(21(25)26)17(13(10-23)20(24)28-19)11-7-8-16(27-2)14(22)9-11/h3-9,17H,24H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 438.28 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 24853535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).