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

C22H26BrN3O3 — CID 126137674

IUPAC(4R)-2-amino-4-(5-bromo-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(Br)ccc2OC)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C22H26BrN3O3/c1-22(2)10-16-20(17(27)11-22)19(14-9-13(23)5-6-18(14)29-4)15(12-24)21(25)26(16)7-8-28-3/h5-6,9,19H,7-8,10-11,25H2,1-4H3/t19-/m0/s1
InChIKeyJEEGTBOFLMCADU-IBGZPJMESA-N
MW460.37 g/mol
LogP3.84
Rot. Bonds5

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

(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126137674) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is (4R)-2-amino-4-(5-bromo-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-(5-bromo-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID126137674
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name(4R)-2-amino-4-(5-bromo-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(Br)ccc2OC)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C22H26BrN3O3/c1-22(2)10-16-20(17(27)11-22)19(14-9-13(23)5-6-18(14)29-4)15(12-24)21(25)26(16)7-8-28-3/h5-6,9,19H,7-8,10-11,25H2,1-4H3/t19-/m0/s1
InChIKeyJEEGTBOFLMCADU-IBGZPJMESA-N
XLogP3.84
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(4R)-2-amino-4-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126134352
(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-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126135970
(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
(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126138865
(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
(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
9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 22333836
(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-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126145332
(4R)-2-amino-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126147230

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(5-bromo-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-(5-bromo-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126137674) is (4R)-2-amino-4-(5-bromo-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-(5-bromo-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-(5-bromo-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(Br)ccc2OC)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of (4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is JEEGTBOFLMCADU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-22(2)10-16-20(17(27)11-22)19(14-9-13(23)5-6-18(14)29-4)15(12-24)21(25)26(16)7-8-28-3/h5-6,9,19H,7-8,10-11,25H2,1-4H3/t19-/m0/s1.
What are the key properties of (4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 460.37 g/mol, XLogP of 3.84, 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-(5-bromo-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126137674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).