6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one

C22H24N2O2 — CID 67743464

IUPAC6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one
SMILESCc1cccc(CN2CCCC(Oc3ccc4c(=O)[nH]ccc4c3)C2)c1
InChIInChI=1S/C22H24N2O2/c1-16-4-2-5-17(12-16)14-24-11-3-6-20(15-24)26-19-7-8-21-18(13-19)9-10-23-22(21)25/h2,4-5,7-10,12-13,20H,3,6,11,14-15H2,1H3,(H,23,25)
InChIKeyPWYQCDATYLSUIH-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.88
Rot. Bonds4

About 6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one

6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one (PubChem CID 67743464) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one
PubChem CID67743464
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one
SMILESCc1cccc(CN2CCCC(Oc3ccc4c(=O)[nH]ccc4c3)C2)c1
InChIInChI=1S/C22H24N2O2/c1-16-4-2-5-17(12-16)14-24-11-3-6-20(15-24)26-19-7-8-21-18(13-19)9-10-23-22(21)25/h2,4-5,7-10,12-13,20H,3,6,11,14-15H2,1H3,(H,23,25)
InChIKeyPWYQCDATYLSUIH-UHFFFAOYSA-N
XLogP3.88
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290566
6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one
CID 25109597
6-[[(3R)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290703
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one
CID 162245361
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
1-benzyl-3-(3-propan-2-ylphenoxy)piperidine
CID 59734568
3-ethyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64871903
6-[(1R,3S)-3-(methylaminomethyl)cyclopentyl]oxy-2H-isoquinolin-1-one
CID 59667354
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290709
(3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine
CID 59734571
1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one
CID 83982657

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one (CID 67743464) is 6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one is Cc1cccc(CN2CCCC(Oc3ccc4c(=O)[nH]ccc4c3)C2)c1.
What is the InChIKey of 6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is PWYQCDATYLSUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16-4-2-5-17(12-16)14-24-11-3-6-20(15-24)26-19-7-8-21-18(13-19)9-10-23-22(21)25/h2,4-5,7-10,12-13,20H,3,6,11,14-15H2,1H3,(H,23,25).
What are the key properties of 6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one?
6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 348.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3-methylphenyl)methyl]piperidin-3-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 67743464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).