isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone

C19H21N5O — CID 163338880

IUPACisoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)c1nncn1C1CCN(C(=O)c2nccc3ccccc23)C1
InChIInChI=1S/C19H21N5O/c1-13(2)18-22-21-12-24(18)15-8-10-23(11-15)19(25)17-16-6-4-3-5-14(16)7-9-20-17/h3-7,9,12-13,15H,8,10-11H2,1-2H3
InChIKeyBDEQUDYKOHADIA-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.04
Rot. Bonds3

About isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone

isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 163338880) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID163338880
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Nameisoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)c1nncn1C1CCN(C(=O)c2nccc3ccccc23)C1
InChIInChI=1S/C19H21N5O/c1-13(2)18-22-21-12-24(18)15-8-10-23(11-15)19(25)17-16-6-4-3-5-14(16)7-9-20-17/h3-7,9,12-13,15H,8,10-11H2,1-2H3
InChIKeyBDEQUDYKOHADIA-UHFFFAOYSA-N
XLogP3.04
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779
isoquinolin-1-yl-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757665
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 121190641
isoquinolin-1-yl-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193628
(1-phenylcyclopentyl)-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 163338729
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid
CID 116680853
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 97205943
N-(4-ethylphenyl)-3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
CID 163339504
isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 42240610

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 163338880) is isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone is CC(C)c1nncn1C1CCN(C(=O)c2nccc3ccccc23)C1.
What is the InChIKey of isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BDEQUDYKOHADIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13(2)18-22-21-12-24(18)15-8-10-23(11-15)19(25)17-16-6-4-3-5-14(16)7-9-20-17/h3-7,9,12-13,15H,8,10-11H2,1-2H3.
What are the key properties of isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone?
isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 335.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 163338880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).