(4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H24N4O2 — CID 1267128

IUPAC(4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1ccccc1[C@@H]1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2
InChIInChI=1S/C20H24N4O2/c1-4-26-17-11-6-5-8-13(17)18-14(12-21)20(22)24(23(2)3)15-9-7-10-16(25)19(15)18/h5-6,8,11,18H,4,7,9-10,22H2,1-3H3/t18-/m1/s1
InChIKeyKAFOFPAACXAPNS-GOSISDBHSA-N
MW352.44 g/mol
LogP2.66
Rot. Bonds4

About (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1267128) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1267128
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1ccccc1[C@@H]1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2
InChIInChI=1S/C20H24N4O2/c1-4-26-17-11-6-5-8-13(17)18-14(12-21)20(22)24(23(2)3)15-9-7-10-16(25)19(15)18/h5-6,8,11,18H,4,7,9-10,22H2,1-3H3/t18-/m1/s1
InChIKeyKAFOFPAACXAPNS-GOSISDBHSA-N
XLogP2.66
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 714325
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1267541
(4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 696795
2-amino-1-(dimethylamino)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4279389
(4S)-2-amino-4-(2,4-dichlorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1267131
2-amino-1-(dimethylamino)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4263180
2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4075322
(4R)-2-amino-1-(4-chlorophenyl)-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844192
2-amino-4-(2-chloro-6-fluorophenyl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4529333
2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,5-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4692754
(4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024629
(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126130258

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1267128) is (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCOc1ccccc1[C@@H]1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2.
What is the InChIKey of (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KAFOFPAACXAPNS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-4-26-17-11-6-5-8-13(17)18-14(12-21)20(22)24(23(2)3)15-9-7-10-16(25)19(15)18/h5-6,8,11,18H,4,7,9-10,22H2,1-3H3/t18-/m1/s1.
What are the key properties of (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 352.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1267128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).