3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride

C17H22ClN3O2 — CID 119542618

IUPAC3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1.Cl
InChIInChI=1S/C17H21N3O2.ClH/c1-18-11-12-6-8-20(9-7-12)17(22)15-10-13-4-2-3-5-14(13)16(21)19-15;/h2-5,10,12,18H,6-9,11H2,1H3,(H,19,21);1H
InChIKeyNEAKRAOCDFDABW-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.02
Rot. Bonds3

About 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride

3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride (PubChem CID 119542618) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride
PubChem CID119542618
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1.Cl
InChIInChI=1S/C17H21N3O2.ClH/c1-18-11-12-6-8-20(9-7-12)17(22)15-10-13-4-2-3-5-14(13)16(21)19-15;/h2-5,10,12,18H,6-9,11H2,1H3,(H,19,21);1H
InChIKeyNEAKRAOCDFDABW-UHFFFAOYSA-N
XLogP2.02
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-indol-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250609
3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 70848758
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate
CID 47796274
1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248546
N-benzyl-2-[4-(1-oxo-2H-isoquinoline-3-carbonyl)piperazin-1-yl]acetamide
CID 37118871
3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36548987
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
CID 120660187
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 119544034
5-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122119148

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride?
The IUPAC name of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride (CID 119542618) is 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride?
The canonical SMILES for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride is CNCC1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1.Cl.
What is the InChIKey of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride?
The InChIKey is NEAKRAOCDFDABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.ClH/c1-18-11-12-6-8-20(9-7-12)17(22)15-10-13-4-2-3-5-14(13)16(21)19-15;/h2-5,10,12,18H,6-9,11H2,1H3,(H,19,21);1H.
What are the key properties of 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride?
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 119542618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).