5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one

C20H27N3O — CID 138806817

IUPAC5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CC(CN(C)Cc2cccc3cnccc23)CCC1=O
InChIInChI=1S/C20H27N3O/c1-15(2)23-13-16(7-8-20(23)24)12-22(3)14-18-6-4-5-17-11-21-10-9-19(17)18/h4-6,9-11,15-16H,7-8,12-14H2,1-3H3
InChIKeyGTERDHXFLBIPGQ-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.31
Rot. Bonds5

About 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one

5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one (PubChem CID 138806817) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one
PubChem CID138806817
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CC(CN(C)Cc2cccc3cnccc23)CCC1=O
InChIInChI=1S/C20H27N3O/c1-15(2)23-13-16(7-8-20(23)24)12-22(3)14-18-6-4-5-17-11-21-10-9-19(17)18/h4-6,9-11,15-16H,7-8,12-14H2,1-3H3
InChIKeyGTERDHXFLBIPGQ-UHFFFAOYSA-N
XLogP3.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one?
The IUPAC name of 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one (CID 138806817) is 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one.
What is the SMILES notation for 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one?
The canonical SMILES for 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one is CC(C)N1CC(CN(C)Cc2cccc3cnccc23)CCC1=O.
What is the InChIKey of 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one?
The InChIKey is GTERDHXFLBIPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15(2)23-13-16(7-8-20(23)24)12-22(3)14-18-6-4-5-17-11-21-10-9-19(17)18/h4-6,9-11,15-16H,7-8,12-14H2,1-3H3.
What are the key properties of 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one?
5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one has a molecular weight of 325.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[isoquinolin-5-ylmethyl(methyl)amino]methyl]-1-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 138806817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).