(4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile

C19H19N5O3 — CID 166486677

IUPAC(4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
SMILESN#C[C@@H]1CN([C@@H]2CCN(C(=O)CO)C2)C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C19H19N5O3/c20-7-15-11-23(14-5-6-22(10-14)18(26)12-25)19(27)24(15)17-9-21-8-13-3-1-2-4-16(13)17/h1-4,8-9,14-15,25H,5-6,10-12H2/t14-,15-/m1/s1
InChIKeySALYKALGLQAQCA-HUUCEWRRSA-N
MW365.39 g/mol
LogP0.96
Rot. Bonds3

About (4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile

(4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile (PubChem CID 166486677) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is (4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
PubChem CID166486677
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name(4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
SMILESN#C[C@@H]1CN([C@@H]2CCN(C(=O)CO)C2)C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C19H19N5O3/c20-7-15-11-23(14-5-6-22(10-14)18(26)12-25)19(27)24(15)17-9-21-8-13-3-1-2-4-16(13)17/h1-4,8-9,14-15,25H,5-6,10-12H2/t14-,15-/m1/s1
InChIKeySALYKALGLQAQCA-HUUCEWRRSA-N
XLogP0.96
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-3-isoquinolin-4-yl-2-oxo-1-(3-propan-2-ylcyclobutyl)imidazolidine-4-carbonitrile
CID 166486501
(4R)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486695
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
3-isoquinolin-4-yl-2-oxo-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carbonitrile
CID 166486309
(4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486556
1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486336
(4S)-3-isoquinolin-4-yl-1-(1-methyl-2-oxo-4-pyridinyl)-2-oxoimidazolidine-4-carbonitrile
CID 166486331
3-isoquinolin-4-yl-1-(2-methyl-4-pyridinyl)-2-oxoimidazolidine-4-carbonitrile
CID 166486707

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
The IUPAC name of (4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile (CID 166486677) is (4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile.
What is the SMILES notation for (4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
The canonical SMILES for (4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile is N#C[C@@H]1CN([C@@H]2CCN(C(=O)CO)C2)C(=O)N1c1cncc2ccccc12.
What is the InChIKey of (4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
The InChIKey is SALYKALGLQAQCA-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H19N5O3/c20-7-15-11-23(14-5-6-22(10-14)18(26)12-25)19(27)24(15)17-9-21-8-13-3-1-2-4-16(13)17/h1-4,8-9,14-15,25H,5-6,10-12H2/t14-,15-/m1/s1.
What are the key properties of (4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
(4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile has a molecular weight of 365.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile is sourced from PubChem (CID 166486677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).