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

C25H26N4O — CID 1024472

IUPAC(4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1
InChIInChI=1S/C25H26N4O/c1-16-9-11-18(12-10-16)23-20(15-26)25(27)29(28(2)3)21-13-19(14-22(30)24(21)23)17-7-5-4-6-8-17/h4-12,19,23H,13-14,27H2,1-3H3/t19-,23+/m1/s1
InChIKeyAXHHXZKNQQQCHK-XXBNENTESA-N
MW398.51 g/mol
LogP3.97
Rot. Bonds3

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

(4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1024472) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is (4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1024472
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name(4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1
InChIInChI=1S/C25H26N4O/c1-16-9-11-18(12-10-16)23-20(15-26)25(27)29(28(2)3)21-13-19(14-22(30)24(21)23)17-7-5-4-6-8-17/h4-12,19,23H,13-14,27H2,1-3H3/t19-,23+/m1/s1
InChIKeyAXHHXZKNQQQCHK-XXBNENTESA-N
XLogP3.97
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-amino-1-(dimethylamino)-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3861305
(4R,7S)-2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024491
2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3563262
(4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024629
2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4003809
2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23889145
(4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1025141
2-amino-1-(dimethylamino)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4263180
(4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 696795
2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5050515
(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 700176
(4S,7S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-cyanophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1012462

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1024472) is (4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1.
What is the InChIKey of (4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is AXHHXZKNQQQCHK-XXBNENTESA-N. The full InChI is InChI=1S/C25H26N4O/c1-16-9-11-18(12-10-16)23-20(15-26)25(27)29(28(2)3)21-13-19(14-22(30)24(21)23)17-7-5-4-6-8-17/h4-12,19,23H,13-14,27H2,1-3H3/t19-,23+/m1/s1.
What are the key properties of (4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 398.51 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1024472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).