6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one

C25H32N2O2 — CID 20608527

IUPAC6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccccc1COc1ccc2c(c1)CCN(CCN1CCC(C)CC1)C2=O
InChIInChI=1S/C25H32N2O2/c1-19-9-12-26(13-10-19)15-16-27-14-11-21-17-23(7-8-24(21)25(27)28)29-18-22-6-4-3-5-20(22)2/h3-8,17,19H,9-16,18H2,1-2H3
InChIKeyUFHGSVNRBZPCBJ-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.30
Rot. Bonds6

About 6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one

6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 20608527) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID20608527
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccccc1COc1ccc2c(c1)CCN(CCN1CCC(C)CC1)C2=O
InChIInChI=1S/C25H32N2O2/c1-19-9-12-26(13-10-19)15-16-27-14-11-21-17-23(7-8-24(21)25(27)28)29-18-22-6-4-3-5-20(22)2/h3-8,17,19H,9-16,18H2,1-2H3
InChIKeyUFHGSVNRBZPCBJ-UHFFFAOYSA-N
XLogP4.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 20608527) is 6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one is Cc1ccccc1COc1ccc2c(c1)CCN(CCN1CCC(C)CC1)C2=O.
What is the InChIKey of 6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is UFHGSVNRBZPCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-19-9-12-26(13-10-19)15-16-27-14-11-21-17-23(7-8-24(21)25(27)28)29-18-22-6-4-3-5-20(22)2/h3-8,17,19H,9-16,18H2,1-2H3.
What are the key properties of 6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 392.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylphenyl)methoxy]-2-[2-(4-methylpiperidin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 20608527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).