4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one

C16H22N2O — CID 22767294

IUPAC4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one
SMILESCC1(CCN2CCCC2)CNC(=O)c2ccccc21
InChIInChI=1S/C16H22N2O/c1-16(8-11-18-9-4-5-10-18)12-17-15(19)13-6-2-3-7-14(13)16/h2-3,6-7H,4-5,8-12H2,1H3,(H,17,19)
InChIKeyARPSEFAIXBQOOG-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.17
Rot. Bonds3

About 4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one

4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one (PubChem CID 22767294) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one
PubChem CID22767294
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one
SMILESCC1(CCN2CCCC2)CNC(=O)c2ccccc21
InChIInChI=1S/C16H22N2O/c1-16(8-11-18-9-4-5-10-18)12-17-15(19)13-6-2-3-7-14(13)16/h2-3,6-7H,4-5,8-12H2,1H3,(H,17,19)
InChIKeyARPSEFAIXBQOOG-UHFFFAOYSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one (CID 22767294) is 4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one is CC1(CCN2CCCC2)CNC(=O)c2ccccc21.
What is the InChIKey of 4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
The InChIKey is ARPSEFAIXBQOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(8-11-18-9-4-5-10-18)12-17-15(19)13-6-2-3-7-14(13)16/h2-3,6-7H,4-5,8-12H2,1H3,(H,17,19).
What are the key properties of 4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one?
4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one has a molecular weight of 258.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 22767294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).