4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile

C24H19N3O — CID 162399821

IUPAC4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H](c3ccccc3)N3CCc4ccccc4[C@@H]23)cc1
InChIInChI=1S/C24H19N3O/c25-16-17-10-12-20(13-11-17)27-23-21-9-5-4-6-18(21)14-15-26(23)22(24(27)28)19-7-2-1-3-8-19/h1-13,22-23H,14-15H2/t22-,23+/m0/s1
InChIKeyGGWPCQMMVOLFBL-XZOQPEGZSA-N
MW365.44 g/mol
LogP4.20
Rot. Bonds2

About 4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile

4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile (PubChem CID 162399821) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile
PubChem CID162399821
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H](c3ccccc3)N3CCc4ccccc4[C@@H]23)cc1
InChIInChI=1S/C24H19N3O/c25-16-17-10-12-20(13-11-17)27-23-21-9-5-4-6-18(21)14-15-26(23)22(24(27)28)19-7-2-1-3-8-19/h1-13,22-23H,14-15H2/t22-,23+/m0/s1
InChIKeyGGWPCQMMVOLFBL-XZOQPEGZSA-N
XLogP4.20
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile
CID 76901069
4-[(2R)-2-phenyl-3,4-dihydro-2H-quinolin-1-yl]benzonitrile
CID 166445952
4-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzonitrile
CID 56695839
(5S,13bR)-5-phenyl-5,8,9,13b-tetrahydroisoquinolino[1,2-a]isoquinolin-6-one
CID 170913650
(3S,9aR)-1,3-diphenyl-5,6,7,8,9,9a-hexahydro-3H-imidazo[1,2-a]azepin-2-one
CID 162399827
4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
CID 10617408
4-[(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639457
3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 122217133
(3S,8aR)-1,3-diphenyl-5,6,8,8a-tetrahydro-3H-imidazo[2,1-c][1,4]oxazin-2-one
CID 162399829
4-[4-hydroxy-5-oxo-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzonitrile
CID 108639435
(2R,4S,11bS)-4-phenyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 155511171
4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639456

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile (CID 162399821) is 4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)[C@H](c3ccccc3)N3CCc4ccccc4[C@@H]23)cc1.
What is the InChIKey of 4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile?
The InChIKey is GGWPCQMMVOLFBL-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H19N3O/c25-16-17-10-12-20(13-11-17)27-23-21-9-5-4-6-18(21)14-15-26(23)22(24(27)28)19-7-2-1-3-8-19/h1-13,22-23H,14-15H2/t22-,23+/m0/s1.
What are the key properties of 4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile?
4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile has a molecular weight of 365.44 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,10bR)-2-oxo-3-phenyl-3,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-1-yl]benzonitrile is sourced from PubChem (CID 162399821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).