1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C25H32N2O — CID 68783100

IUPAC1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3ccc(CCN4CCCC4C)cc3)cc2C(C)C1
InChIInChI=1S/C25H32N2O/c1-18-16-27(20(3)28)17-24-11-10-23(15-25(18)24)22-8-6-21(7-9-22)12-14-26-13-4-5-19(26)2/h6-11,15,18-19H,4-5,12-14,16-17H2,1-3H3
InChIKeyXEHWOQBUHGRIDU-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.85
Rot. Bonds4

About 1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 68783100) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID68783100
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3ccc(CCN4CCCC4C)cc3)cc2C(C)C1
InChIInChI=1S/C25H32N2O/c1-18-16-27(20(3)28)17-24-11-10-23(15-25(18)24)22-8-6-21(7-9-22)12-14-26-13-4-5-19(26)2/h6-11,15,18-19H,4-5,12-14,16-17H2,1-3H3
InChIKeyXEHWOQBUHGRIDU-UHFFFAOYSA-N
XLogP4.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 68783100) is 1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1Cc2ccc(-c3ccc(CCN4CCCC4C)cc3)cc2C(C)C1.
What is the InChIKey of 1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is XEHWOQBUHGRIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-18-16-27(20(3)28)17-24-11-10-23(15-25(18)24)22-8-6-21(7-9-22)12-14-26-13-4-5-19(26)2/h6-11,15,18-19H,4-5,12-14,16-17H2,1-3H3.
What are the key properties of 1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 376.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 68783100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).