(4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile

C21H15N5O2 — CID 166486556

IUPAC(4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
SMILESCOc1ccc(C#N)cc1N1C[C@@H](C#N)N(c2cncc3ccccc23)C1=O
InChIInChI=1S/C21H15N5O2/c1-28-20-7-6-14(9-22)8-18(20)25-13-16(10-23)26(21(25)27)19-12-24-11-15-4-2-3-5-17(15)19/h2-8,11-12,16H,13H2,1H3/t16-/m1/s1
InChIKeyUKILEDPMOSGFBW-MRXNPFEDSA-N
MW369.38 g/mol
LogP3.45
Rot. Bonds3

About (4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile

(4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile (PubChem CID 166486556) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 g/mol. Its IUPAC name is (4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
PubChem CID166486556
Molecular FormulaC21H15N5O2
Molecular Weight369.38 g/mol
Exact Mass369.12
IUPAC Name(4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
SMILESCOc1ccc(C#N)cc1N1C[C@@H](C#N)N(c2cncc3ccccc23)C1=O
InChIInChI=1S/C21H15N5O2/c1-28-20-7-6-14(9-22)8-18(20)25-13-16(10-23)26(21(25)27)19-12-24-11-15-4-2-3-5-17(15)19/h2-8,11-12,16H,13H2,1H3/t16-/m1/s1
InChIKeyUKILEDPMOSGFBW-MRXNPFEDSA-N
XLogP3.45
TPSA93.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
The IUPAC name of (4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile (CID 166486556) is (4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile.
What is the SMILES notation for (4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
The canonical SMILES for (4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile is COc1ccc(C#N)cc1N1C[C@@H](C#N)N(c2cncc3ccccc23)C1=O.
What is the InChIKey of (4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
The InChIKey is UKILEDPMOSGFBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H15N5O2/c1-28-20-7-6-14(9-22)8-18(20)25-13-16(10-23)26(21(25)27)19-12-24-11-15-4-2-3-5-17(15)19/h2-8,11-12,16H,13H2,1H3/t16-/m1/s1.
What are the key properties of (4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile?
(4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile has a molecular weight of 369.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile is sourced from PubChem (CID 166486556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).