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

C21H17N3O4 — CID 4905437

IUPAC2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)ccc1O
InChIInChI=1S/C21H17N3O4/c1-24-14-6-4-3-5-12(14)19-18(21(24)26)17(13(10-22)20(23)28-19)11-7-8-15(25)16(9-11)27-2/h3-9,17,25H,23H2,1-2H3
InChIKeyVHXNALBFUQALKA-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.47
Rot. Bonds2

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

2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 4905437) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID4905437
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)ccc1O
InChIInChI=1S/C21H17N3O4/c1-24-14-6-4-3-5-12(14)19-18(21(24)26)17(13(10-22)20(23)28-19)11-7-8-15(25)16(9-11)27-2/h3-9,17,25H,23H2,1-2H3
InChIKeyVHXNALBFUQALKA-UHFFFAOYSA-N
XLogP2.47
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile (CID 4905437) is 2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxy-3-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)ccc1O.
What is the InChIKey of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is VHXNALBFUQALKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-24-14-6-4-3-5-12(14)19-18(21(24)26)17(13(10-22)20(23)28-19)11-7-8-15(25)16(9-11)27-2/h3-9,17,25H,23H2,1-2H3.
What are the key properties of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 375.38 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 4905437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).