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

C28H31N3O3 — CID 126132488

IUPAC(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOCCN1C(N)=C(C#N)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C28H31N3O3/c1-28(2)15-23-26(24(32)16-28)25(22(17-29)27(30)31(23)13-14-33-3)20-9-11-21(12-10-20)34-18-19-7-5-4-6-8-19/h4-12,25H,13-16,18,30H2,1-3H3/t25-/m0/s1
InChIKeyGZCCVEUAJVTBSZ-VWLOTQADSA-N
MW457.57 g/mol
LogP4.65
Rot. Bonds7

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

(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126132488) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID126132488
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOCCN1C(N)=C(C#N)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C28H31N3O3/c1-28(2)15-23-26(24(32)16-28)25(22(17-29)27(30)31(23)13-14-33-3)20-9-11-21(12-10-20)34-18-19-7-5-4-6-8-19/h4-12,25H,13-16,18,30H2,1-3H3/t25-/m0/s1
InChIKeyGZCCVEUAJVTBSZ-VWLOTQADSA-N
XLogP4.65
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126151334
(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
(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-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126147230
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126133254
3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126081893
(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-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126137367

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126132488) is (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile is COCCN1C(N)=C(C#N)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is GZCCVEUAJVTBSZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-28(2)15-23-26(24(32)16-28)25(22(17-29)27(30)31(23)13-14-33-3)20-9-11-21(12-10-20)34-18-19-7-5-4-6-8-19/h4-12,25H,13-16,18,30H2,1-3H3/t25-/m0/s1.
What are the key properties of (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 457.57 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126132488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).