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

C23H18BrN3O5 — CID 28611372

IUPAC[4-[(4R)-2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl]-2-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc([C@@H]2C(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/t18-/m1/s1
InChIKeyYJEWNYANJIXDCV-GOSISDBHSA-N
MW496.32 g/mol
LogP3.45
Rot. Bonds3

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

[4-[(4R)-2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl]-2-bromo-6-methoxyphenyl] acetate (PubChem CID 28611372) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is [4-[(4R)-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-[(4R)-2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl]-2-bromo-6-methoxyphenyl] acetate
PubChem CID28611372
Molecular FormulaC23H18BrN3O5
Molecular Weight496.32 g/mol
Exact Mass495.04
IUPAC Name[4-[(4R)-2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl]-2-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc([C@@H]2C(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/t18-/m1/s1
InChIKeyYJEWNYANJIXDCV-GOSISDBHSA-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'}

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

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Related Compounds

2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 14168965
(4R)-2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611122
(4R)-2-amino-4-(4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611120
2-amino-4-(2,3-dimethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920236
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 69083077
2-amino-4-(4-bromothiophen-2-yl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920545
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920271
2-amino-4-(4-ethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920617
(4R)-2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 28612083
2-amino-6-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920273
2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 5301845
(4R)-2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 7347521

Frequently Asked Questions

What is the IUPAC name of [4-[(4R)-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-[(4R)-2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl]-2-bromo-6-methoxyphenyl] acetate (CID 28611372) is [4-[(4R)-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-[(4R)-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-[(4R)-2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl]-2-bromo-6-methoxyphenyl] acetate is COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc(Br)c1OC(C)=O.
What is the InChIKey of [4-[(4R)-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-GOSISDBHSA-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/t18-/m1/s1.
What are the key properties of [4-[(4R)-2-amino-3-cyano-6-methyl-5-oxo-4H-pyrano[3,2-c]quinolin-4-yl]-2-bromo-6-methoxyphenyl] acetate?
[4-[(4R)-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-[(4R)-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 28611372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).