[4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate

C23H18BrN3O5 — CID 24853536

IUPAC[4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc(Br)c1OC(C)=O
InChIInChI=1S/C23H18BrN3O5/c1-11(28)31-21-15(24)8-12(9-17(21)30-3)18-14(10-25)22(26)32-20-13-6-4-5-7-16(13)27(2)23(29)19(18)20/h4-9,18H,26H2,1-3H3
InChIKeyYJEWNYANJIXDCV-UHFFFAOYSA-N
MW496.32 g/mol
LogP3.45
Rot. Bonds3

About [4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate

[4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate (PubChem CID 24853536) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate
PubChem CID24853536
Molecular FormulaC23H18BrN3O5
Molecular Weight496.32 g/mol
Exact Mass495.04
IUPAC Name[4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc(Br)c1OC(C)=O
InChIInChI=1S/C23H18BrN3O5/c1-11(28)31-21-15(24)8-12(9-17(21)30-3)18-14(10-25)22(26)32-20-13-6-4-5-7-16(13)27(2)23(29)19(18)20/h4-9,18H,26H2,1-3H3
InChIKeyYJEWNYANJIXDCV-UHFFFAOYSA-N
XLogP3.45
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate?
The IUPAC name of [4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate (CID 24853536) is [4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate is COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc(Br)c1OC(C)=O.
What is the InChIKey of [4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate?
The InChIKey is YJEWNYANJIXDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O5/c1-11(28)31-21-15(24)8-12(9-17(21)30-3)18-14(10-25)22(26)32-20-13-6-4-5-7-16(13)27(2)23(29)19(18)20/h4-9,18H,26H2,1-3H3.
What are the key properties of [4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate?
[4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate has a molecular weight of 496.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl] acetate is sourced from PubChem (CID 24853536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).