3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one

C18H24N2O2 — CID 10040472

IUPAC3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(C3CCN(CCCO)CC3)cc12
InChIInChI=1S/C18H24N2O2/c1-13-4-2-5-15-16(13)12-17(19-18(15)22)14-6-9-20(10-7-14)8-3-11-21/h2,4-5,12,14,21H,3,6-11H2,1H3,(H,19,22)
InChIKeyAWNXRFGEQAQROI-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.40
Rot. Bonds4

About 3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one

3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 10040472) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one
PubChem CID10040472
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(C3CCN(CCCO)CC3)cc12
InChIInChI=1S/C18H24N2O2/c1-13-4-2-5-15-16(13)12-17(19-18(15)22)14-6-9-20(10-7-14)8-3-11-21/h2,4-5,12,14,21H,3,6-11H2,1H3,(H,19,22)
InChIKeyAWNXRFGEQAQROI-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one (CID 10040472) is 3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(C3CCN(CCCO)CC3)cc12.
What is the InChIKey of 3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is AWNXRFGEQAQROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13-4-2-5-15-16(13)12-17(19-18(15)22)14-6-9-20(10-7-14)8-3-11-21/h2,4-5,12,14,21H,3,6-11H2,1H3,(H,19,22).
What are the key properties of 3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one?
3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 300.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxypropyl)piperidin-4-yl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 10040472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).