2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile

C21H16BrN3O4 — CID 69083077

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)[nH]c2ccccc32)cc(Br)c1OC
InChIInChI=1S/C21H16BrN3O4/c1-27-15-8-10(7-13(22)19(15)28-2)16-12(9-23)20(24)29-18-11-5-3-4-6-14(11)25-21(26)17(16)18/h3-8,16H,24H2,1-2H3,(H,25,26)
InChIKeyRMXREJFWSVHXPK-UHFFFAOYSA-N
MW454.28 g/mol
LogP3.53
Rot. Bonds3

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 69083077) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID69083077
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)[nH]c2ccccc32)cc(Br)c1OC
InChIInChI=1S/C21H16BrN3O4/c1-27-15-8-10(7-13(22)19(15)28-2)16-12(9-23)20(24)29-18-11-5-3-4-6-14(11)25-21(26)17(16)18/h3-8,16H,24H2,1-2H3,(H,25,26)
InChIKeyRMXREJFWSVHXPK-UHFFFAOYSA-N
XLogP3.53
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7555617
(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 40551732
(4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7556269
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7306558
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
(4S)-2-amino-5-oxo-4-thiophen-3-yl-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 671892
2-amino-4-(3-ethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 17067554
ethyl (4S)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 40963682
[4-[(4R)-2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl]-2-bromo-6-methoxyphenyl] acetate
CID 28611372
(5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613598
(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 27518134
(4S)-2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 1387648

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile (CID 69083077) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)[nH]c2ccccc32)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is RMXREJFWSVHXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-27-15-8-10(7-13(22)19(15)28-2)16-12(9-23)20(24)29-18-11-5-3-4-6-14(11)25-21(26)17(16)18/h3-8,16H,24H2,1-2H3,(H,25,26).
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 454.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 69083077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).