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

C21H25N3O2 — CID 126138865

IUPAC(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOCCN1C(N)=C(C#N)[C@H](c2ccccc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C21H25N3O2/c1-21(2)11-16-19(17(25)12-21)18(14-7-5-4-6-8-14)15(13-22)20(23)24(16)9-10-26-3/h4-8,18H,9-12,23H2,1-3H3/t18-/m0/s1
InChIKeyKDIXFEOWJUQICX-SFHVURJKSA-N
MW351.45 g/mol
LogP3.07
Rot. Bonds4

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

(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126138865) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID126138865
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOCCN1C(N)=C(C#N)[C@H](c2ccccc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C21H25N3O2/c1-21(2)11-16-19(17(25)12-21)18(14-7-5-4-6-8-14)15(13-22)20(23)24(16)9-10-26-3/h4-8,18H,9-12,23H2,1-3H3/t18-/m0/s1
InChIKeyKDIXFEOWJUQICX-SFHVURJKSA-N
XLogP3.07
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126132488
(4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126151334
(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-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126145332
(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-[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
(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-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-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126134181
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126138865) is (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is COCCN1C(N)=C(C#N)[C@H](c2ccccc2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is KDIXFEOWJUQICX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-21(2)11-16-19(17(25)12-21)18(14-7-5-4-6-8-14)15(13-22)20(23)24(16)9-10-26-3/h4-8,18H,9-12,23H2,1-3H3/t18-/m0/s1.
What are the key properties of (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126138865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).