isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride

C15H19Cl2N3O — CID 119413779

IUPACisoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNC1CCN(C(=O)c2nccc3ccccc23)C1.Cl.Cl
InChIInChI=1S/C15H17N3O.2ClH/c1-16-12-7-9-18(10-12)15(19)14-13-5-3-2-4-11(13)6-8-17-14;;/h2-6,8,12,16H,7,9-10H2,1H3;2*1H
InChIKeyXEXTYIBMFPQNQJ-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.51
Rot. Bonds2

About isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride

isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119413779) has the molecular formula C15H19Cl2N3O and a molecular weight of 328.24 g/mol. Its IUPAC name is isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Nameisoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119413779
Molecular FormulaC15H19Cl2N3O
Molecular Weight328.24 g/mol
Exact Mass327.09
IUPAC Nameisoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCNC1CCN(C(=O)c2nccc3ccccc23)C1.Cl.Cl
InChIInChI=1S/C15H17N3O.2ClH/c1-16-12-7-9-18(10-12)15(19)14-13-5-3-2-4-11(13)6-8-17-14;;/h2-6,8,12,16H,7,9-10H2,1H3;2*1H
InChIKeyXEXTYIBMFPQNQJ-UHFFFAOYSA-N
XLogP2.51
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 42240610
1H-indazol-3-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465787
[3-(methylamino)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103121000
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 164633243
isoquinolin-1-yl-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 163338880
isoquinolin-1-yl-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124951974
[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 97205943
isoquinolin-1-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124970609
3,6-dihydro-2H-pyridin-1-yl(isoquinolin-1-yl)methanone
CID 141178399

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119413779) is isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride is CNC1CCN(C(=O)c2nccc3ccccc23)C1.Cl.Cl.
What is the InChIKey of isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is XEXTYIBMFPQNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O.2ClH/c1-16-12-7-9-18(10-12)15(19)14-13-5-3-2-4-11(13)6-8-17-14;;/h2-6,8,12,16H,7,9-10H2,1H3;2*1H.
What are the key properties of isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride?
isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 328.24 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119413779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).