3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one

C18H24N2O2 — CID 10357458

IUPAC3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN3CCCCC3CO)cc12
InChIInChI=1S/C18H24N2O2/c1-13-5-4-7-16-17(13)11-14(19-18(16)22)8-10-20-9-3-2-6-15(20)12-21/h4-5,7,11,15,21H,2-3,6,8-10,12H2,1H3,(H,19,22)
InChIKeyWGMHTWZGWRXPBC-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.23
Rot. Bonds4

About 3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one

3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 10357458) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID10357458
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN3CCCCC3CO)cc12
InChIInChI=1S/C18H24N2O2/c1-13-5-4-7-16-17(13)11-14(19-18(16)22)8-10-20-9-3-2-6-15(20)12-21/h4-5,7,11,15,21H,2-3,6,8-10,12H2,1H3,(H,19,22)
InChIKeyWGMHTWZGWRXPBC-UHFFFAOYSA-N
XLogP2.23
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate
CID 87314735
3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
CID 58863438
4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one
CID 23084624
3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one
CID 84619894
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952
3-[2-[2-(hydroxymethyl)piperidin-1-yl]acetyl]-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one
CID 10132875
[(2R)-1-[2-(5-methyl-1,2-dihydroisoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methanol
CID 141087607
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
N-(2,6-dimethylphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684578
2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
CID 72857594
N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methyl-2-oxo-1H-quinoline-6-sulfonamide
CID 131942720
3-(4-hydroxypiperidin-1-yl)-5-methyl-2H-isoquinolin-1-one
CID 22931048

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one (CID 10357458) is 3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(CCN3CCCCC3CO)cc12.
What is the InChIKey of 3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is WGMHTWZGWRXPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13-5-4-7-16-17(13)11-14(19-18(16)22)8-10-20-9-3-2-6-15(20)12-21/h4-5,7,11,15,21H,2-3,6,8-10,12H2,1H3,(H,19,22).
What are the key properties of 3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 300.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 10357458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).