4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one

C20H22N4O — CID 177078098

IUPAC4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one
SMILES[C-]#[N+]C1CN(C2CC(C(C)C)C2)C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C20H22N4O/c1-13(2)15-8-16(9-15)23-12-19(21-3)24(20(23)25)18-11-22-10-14-6-4-5-7-17(14)18/h4-7,10-11,13,15-16,19H,8-9,12H2,1-2H3
InChIKeyDMOQUXDWGLERTA-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.16
Rot. Bonds3

About 4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one

4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one (PubChem CID 177078098) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one.

Molecular Properties

Compound Name4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one
PubChem CID177078098
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one
SMILES[C-]#[N+]C1CN(C2CC(C(C)C)C2)C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C20H22N4O/c1-13(2)15-8-16(9-15)23-12-19(21-3)24(20(23)25)18-11-22-10-14-6-4-5-7-17(14)18/h4-7,10-11,13,15-16,19H,8-9,12H2,1-2H3
InChIKeyDMOQUXDWGLERTA-UHFFFAOYSA-N
XLogP4.16
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile
CID 166486501
4-isocyano-3-isoquinolin-4-yl-1-(1-propan-2-ylpyrazol-4-yl)imidazolidin-2-one
CID 177078147
(4R)-1-[6-(difluoromethyl)-3-pyridinyl]-4-isocyano-3-isoquinolin-4-ylimidazolidin-2-one
CID 177078068
(4R)-1-(1-acetylazetidin-3-yl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486580
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
(4S)-1-(5-chloro-3-methyl-2-pyridinyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486683
(4R)-1-[5-(difluoromethyl)-2-pyridinyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486537
1-[5-(difluoromethyl)-2-pyridinyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486446

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one?
The IUPAC name of 4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one (CID 177078098) is 4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one.
What is the SMILES notation for 4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one?
The canonical SMILES for 4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one is [C-]#[N+]C1CN(C2CC(C(C)C)C2)C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one?
The InChIKey is DMOQUXDWGLERTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13(2)15-8-16(9-15)23-12-19(21-3)24(20(23)25)18-11-22-10-14-6-4-5-7-17(14)18/h4-7,10-11,13,15-16,19H,8-9,12H2,1-2H3.
What are the key properties of 4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one?
4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one has a molecular weight of 334.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-3-isoquinolin-4-yl-1-(3-propan-2-ylcyclobutyl)imidazolidin-2-one is sourced from PubChem (CID 177078098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).