3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one

C16H21N3O — CID 106642943

IUPAC3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one
SMILESCN(CC1CCCNC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H21N3O/c1-19(11-12-5-4-8-17-10-12)15-9-13-6-2-3-7-14(13)16(20)18-15/h2-3,6-7,9,12,17H,4-5,8,10-11H2,1H3,(H,18,20)
InChIKeyQIRRBIXGSKTIRG-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.96
Rot. Bonds3

About 3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one

3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one (PubChem CID 106642943) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one
PubChem CID106642943
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one
SMILESCN(CC1CCCNC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H21N3O/c1-19(11-12-5-4-8-17-10-12)15-9-13-6-2-3-7-14(13)16(20)18-15/h2-3,6-7,9,12,17H,4-5,8,10-11H2,1H3,(H,18,20)
InChIKeyQIRRBIXGSKTIRG-UHFFFAOYSA-N
XLogP1.96
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(piperidin-3-ylmethoxy)-2H-isoquinolin-1-one
CID 62349125
3-(2-piperidin-3-ylethoxy)-2H-isoquinolin-1-one
CID 62357366
N-methyl-N-(piperidin-3-ylmethyl)-1H-pyrrol-2-amine
CID 115209574
1-[2-[methyl(piperidin-3-ylmethyl)amino]ethyl]pyridin-2-one
CID 106637121
N-methyl-N-[[(3S)-piperidin-3-yl]methyl]-1,2-benzothiazol-3-amine
CID 97164498
2-[[ethyl(piperidin-3-ylmethyl)amino]methyl]-3H-quinazolin-4-one;hydrochloride
CID 137154638
3-[3-aminopropyl(methyl)amino]-2H-isoquinolin-1-one
CID 115319461
N-methyl-N-(piperidin-3-ylmethyl)pyridin-2-amine;hydrochloride
CID 71642131
N-methyl-N-(piperidin-3-ylmethyl)-1-benzofuran-3-carboxamide
CID 106627688
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
CID 106642785
5-methoxy-4-[methyl(piperidin-3-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805327
N-[(2-chloroquinolin-3-yl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 106636608

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one (CID 106642943) is 3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one is CN(CC1CCCNC1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one?
The InChIKey is QIRRBIXGSKTIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-19(11-12-5-4-8-17-10-12)15-9-13-6-2-3-7-14(13)16(20)18-15/h2-3,6-7,9,12,17H,4-5,8,10-11H2,1H3,(H,18,20).
What are the key properties of 3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one?
3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one has a molecular weight of 271.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(piperidin-3-ylmethyl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 106642943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).