3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one

C17H22N2O2 — CID 110690403

IUPAC3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1CCCC(C)N1C(=O)C1Cc2ccccc2C(=O)N1
InChIInChI=1S/C17H22N2O2/c1-11-6-5-7-12(2)19(11)17(21)15-10-13-8-3-4-9-14(13)16(20)18-15/h3-4,8-9,11-12,15H,5-7,10H2,1-2H3,(H,18,20)
InChIKeyBUWIMWCNYJAFJM-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.13
Rot. Bonds1

About 3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one

3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 110690403) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID110690403
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1CCCC(C)N1C(=O)C1Cc2ccccc2C(=O)N1
InChIInChI=1S/C17H22N2O2/c1-11-6-5-7-12(2)19(11)17(21)15-10-13-8-3-4-9-14(13)16(20)18-15/h3-4,8-9,11-12,15H,5-7,10H2,1-2H3,(H,18,20)
InChIKeyBUWIMWCNYJAFJM-UHFFFAOYSA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 110690403) is 3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one is CC1CCCC(C)N1C(=O)C1Cc2ccccc2C(=O)N1.
What is the InChIKey of 3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BUWIMWCNYJAFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-6-5-7-12(2)19(11)17(21)15-10-13-8-3-4-9-14(13)16(20)18-15/h3-4,8-9,11-12,15H,5-7,10H2,1-2H3,(H,18,20).
What are the key properties of 3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 286.37 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 110690403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).