5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one

C22H24N2O — CID 71736446

IUPAC5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C22H24N2O/c1-16-6-5-7-19-20(16)14-21(23-22(19)25)18-10-8-17(9-11-18)15-24-12-3-2-4-13-24/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,25)
InChIKeyNKMRDAYDTZXEQB-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.49
Rot. Bonds3

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

5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 71736446) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID71736446
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C22H24N2O/c1-16-6-5-7-19-20(16)14-21(23-22(19)25)18-10-8-17(9-11-18)15-24-12-3-2-4-13-24/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,25)
InChIKeyNKMRDAYDTZXEQB-UHFFFAOYSA-N
XLogP4.49
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-(1-benzylpiperidin-4-yl)-2-methylbenzamide
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N-(1-phenethylpiperidin-4-yl)-1-naphthamide
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N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
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CID 9928326

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one (CID 71736446) is 5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(-c3ccc(CN4CCCCC4)cc3)cc12.
What is the InChIKey of 5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is NKMRDAYDTZXEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-16-6-5-7-19-20(16)14-21(23-22(19)25)18-10-8-17(9-11-18)15-24-12-3-2-4-13-24/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,25).
What are the key properties of 5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 332.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 71736446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).