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

C30H28N4O2 — CID 23889145

IUPAC2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2cccc(Oc3ccccc3)c2)C2=C1CC(c1ccccc1)CC2=O
InChIInChI=1S/C30H28N4O2/c1-33(2)34-26-17-22(20-10-5-3-6-11-20)18-27(35)29(26)28(25(19-31)30(34)32)21-12-9-15-24(16-21)36-23-13-7-4-8-14-23/h3-16,22,28H,17-18,32H2,1-2H3
InChIKeyWCRPVPZGUNKIES-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.45
Rot. Bonds5

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

2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 23889145) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID23889145
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2cccc(Oc3ccccc3)c2)C2=C1CC(c1ccccc1)CC2=O
InChIInChI=1S/C30H28N4O2/c1-33(2)34-26-17-22(20-10-5-3-6-11-20)18-27(35)29(26)28(25(19-31)30(34)32)21-12-9-15-24(16-21)36-23-13-7-4-8-14-23/h3-16,22,28H,17-18,32H2,1-2H3
InChIKeyWCRPVPZGUNKIES-UHFFFAOYSA-N
XLogP5.45
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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)-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3861305
(4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024472
(4R,7S)-2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024491
(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-(4-ethylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3563262
2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4003809
2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3862252
2-amino-1-(dimethylamino)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4263180
(4R,7R)-2-amino-4-(3-chlorophenyl)-1-morpholin-4-yl-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1025172
(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
(4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 6547984

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 23889145) is 2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CN(C)N1C(N)=C(C#N)C(c2cccc(Oc3ccccc3)c2)C2=C1CC(c1ccccc1)CC2=O.
What is the InChIKey of 2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WCRPVPZGUNKIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-33(2)34-26-17-22(20-10-5-3-6-11-20)18-27(35)29(26)28(25(19-31)30(34)32)21-12-9-15-24(16-21)36-23-13-7-4-8-14-23/h3-16,22,28H,17-18,32H2,1-2H3.
What are the key properties of 2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 476.58 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 23889145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).