1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile

C19H24N4O2 — CID 70330522

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCNC(CC(=O)N1CCc2ccccc2C1)C(=O)N1CCCC1C#N
InChIInChI=1S/C19H24N4O2/c1-21-17(19(25)23-9-4-7-16(23)12-20)11-18(24)22-10-8-14-5-2-3-6-15(14)13-22/h2-3,5-6,16-17,21H,4,7-11,13H2,1H3
InChIKeySXIJGAAUNGPEIF-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.06
Rot. Bonds4

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70330522) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID70330522
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCNC(CC(=O)N1CCc2ccccc2C1)C(=O)N1CCCC1C#N
InChIInChI=1S/C19H24N4O2/c1-21-17(19(25)23-9-4-7-16(23)12-20)11-18(24)22-10-8-14-5-2-3-6-15(14)13-22/h2-3,5-6,16-17,21H,4,7-11,13H2,1H3
InChIKeySXIJGAAUNGPEIF-UHFFFAOYSA-N
XLogP1.06
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
CID 91150453
N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 57340460
(2S)-1-[2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11545508
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918451
N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-naphthalen-1-yl-1-oxopropan-2-yl]acetamide
CID 74765807
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
(2S)-1-[(2S,4S,5S)-4-(1,3-dihydroisoindole-2-carbonyl)-5-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11187292
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 106892896
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 70330522) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is CNC(CC(=O)N1CCc2ccccc2C1)C(=O)N1CCCC1C#N.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is SXIJGAAUNGPEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-21-17(19(25)23-9-4-7-16(23)12-20)11-18(24)22-10-8-14-5-2-3-6-15(14)13-22/h2-3,5-6,16-17,21H,4,7-11,13H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 340.43 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70330522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).