(4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile

C20H22N4O — CID 166486501

IUPAC(4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile
SMILESCC(C)C1CC(N2C[C@@H](C#N)N(c3cncc4ccccc34)C2=O)C1
InChIInChI=1S/C20H22N4O/c1-13(2)15-7-16(8-15)23-12-17(9-21)24(20(23)25)19-11-22-10-14-5-3-4-6-18(14)19/h3-6,10-11,13,15-17H,7-8,12H2,1-2H3/t15?,16?,17-/m1/s1
InChIKeyFGPIBKQFFXUGSI-OFLPRAFFSA-N
MW334.42 g/mol
LogP3.80
Rot. Bonds3

About (4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile

(4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile (PubChem CID 166486501) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile
PubChem CID166486501
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile
SMILESCC(C)C1CC(N2C[C@@H](C#N)N(c3cncc4ccccc34)C2=O)C1
InChIInChI=1S/C20H22N4O/c1-13(2)15-7-16(8-15)23-12-17(9-21)24(20(23)25)19-11-22-10-14-5-3-4-6-18(14)19/h3-6,10-11,13,15-17H,7-8,12H2,1-2H3/t15?,16?,17-/m1/s1
InChIKeyFGPIBKQFFXUGSI-OFLPRAFFSA-N
XLogP3.80
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-1-(1-acetylazetidin-3-yl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486580
4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one
CID 177078098
3-isoquinolin-4-yl-2-oxo-1-(3-oxocyclohexyl)imidazolidine-4-carbonitrile
CID 166486520
1-[(1R)-3,3-difluorocyclopentyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 175545767
(4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486677
(4R)-3-isoquinolin-4-yl-2-oxo-1-(6-propan-2-yl-3-pyridinyl)imidazolidine-4-carbonitrile
CID 166486543
1-(5-chloro-2-pyridinyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486738
(4R)-1-(5-fluoro-2-pyridinyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486302
(4R)-1-[5-(difluoromethyl)-2-pyridinyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486537
(4S)-1-(5-chloro-3-methyl-2-pyridinyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486683
1-[5-(difluoromethyl)-2-pyridinyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486446
(4R)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486695

Frequently Asked Questions

What is the IUPAC name of (4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile?
The IUPAC name of (4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile (CID 166486501) is (4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile.
What is the SMILES notation for (4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile?
The canonical SMILES for (4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile is CC(C)C1CC(N2C[C@@H](C#N)N(c3cncc4ccccc34)C2=O)C1.
What is the InChIKey of (4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile?
The InChIKey is FGPIBKQFFXUGSI-OFLPRAFFSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13(2)15-7-16(8-15)23-12-17(9-21)24(20(23)25)19-11-22-10-14-5-3-4-6-18(14)19/h3-6,10-11,13,15-17H,7-8,12H2,1-2H3/t15?,16?,17-/m1/s1.
What are the key properties of (4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile?
(4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile has a molecular weight of 334.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile is sourced from PubChem (CID 166486501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).