4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one

C16H20N2O2 — CID 23084624

IUPAC4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2ccccc2c1CN1CCCC1CO
InChIInChI=1S/C16H20N2O2/c1-11-15(9-18-8-4-5-12(18)10-19)13-6-2-3-7-14(13)16(20)17-11/h2-3,6-7,12,19H,4-5,8-10H2,1H3,(H,17,20)
InChIKeyRVDFGDAKBRWROZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.79
Rot. Bonds3

About 4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one

4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one (PubChem CID 23084624) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one
PubChem CID23084624
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2ccccc2c1CN1CCCC1CO
InChIInChI=1S/C16H20N2O2/c1-11-15(9-18-8-4-5-12(18)10-19)13-6-2-3-7-14(13)16(20)17-11/h2-3,6-7,12,19H,4-5,8-10H2,1H3,(H,17,20)
InChIKeyRVDFGDAKBRWROZ-UHFFFAOYSA-N
XLogP1.79
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 110935930
3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
CID 10357458
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid
CID 65054375
2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-4-one
CID 72857594
3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
CID 115882280
[(2R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 110909353
[(2R)-1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 79240208
[1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 79241362
3-[2-[2-(hydroxymethyl)piperidin-1-yl]acetyl]-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one
CID 10132875
[1-[[2-(aminomethyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 61407811
2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 66261613

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one?
The IUPAC name of 4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one (CID 23084624) is 4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one is Cc1[nH]c(=O)c2ccccc2c1CN1CCCC1CO.
What is the InChIKey of 4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one?
The InChIKey is RVDFGDAKBRWROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-15(9-18-8-4-5-12(18)10-19)13-6-2-3-7-14(13)16(20)17-11/h2-3,6-7,12,19H,4-5,8-10H2,1H3,(H,17,20).
What are the key properties of 4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one?
4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one has a molecular weight of 272.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 23084624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).