(4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C22H25BrClN3O3 — CID 126135970

IUPAC(4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOCCN1C(N)=C(C#N)[C@H](c2cc(Cl)cc(Br)c2OC)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C22H25BrClN3O3/c1-22(2)9-16-19(17(28)10-22)18(13-7-12(24)8-15(23)20(13)30-4)14(11-25)21(26)27(16)5-6-29-3/h7-8,18H,5-6,9-10,26H2,1-4H3/t18-/m0/s1
InChIKeyVTXLPVKXEPMJGH-SFHVURJKSA-N
MW494.82 g/mol
LogP4.49
Rot. Bonds5

About (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126135970) has the molecular formula C22H25BrClN3O3 and a molecular weight of 494.82 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID126135970
Molecular FormulaC22H25BrClN3O3
Molecular Weight494.82 g/mol
Exact Mass493.08
IUPAC Name(4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOCCN1C(N)=C(C#N)[C@H](c2cc(Cl)cc(Br)c2OC)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C22H25BrClN3O3/c1-22(2)9-16-19(17(28)10-22)18(13-7-12(24)8-15(23)20(13)30-4)14(11-25)21(26)27(16)5-6-29-3/h7-8,18H,5-6,9-10,26H2,1-4H3/t18-/m0/s1
InChIKeyVTXLPVKXEPMJGH-SFHVURJKSA-N
XLogP4.49
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126144717
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126137674
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126145944
(4S)-2-amino-4-(2-bromo-4,5-diethoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126149488
(4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126143252
(4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126145429
(4R)-2-amino-4-(5-bromo-2-prop-2-enoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126130932
(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126138865
(4S)-2-amino-4-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126136430
(4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126136321
(4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126131002
(4R)-2-amino-4-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126136601

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126135970) is (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COCCN1C(N)=C(C#N)[C@H](c2cc(Cl)cc(Br)c2OC)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is VTXLPVKXEPMJGH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25BrClN3O3/c1-22(2)9-16-19(17(28)10-22)18(13-7-12(24)8-15(23)20(13)30-4)14(11-25)21(26)27(16)5-6-29-3/h7-8,18H,5-6,9-10,26H2,1-4H3/t18-/m0/s1.
What are the key properties of (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 494.82 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126135970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).