2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide

C21H29N3O2 — CID 20924488

IUPAC2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide
SMILESCC(C)Cn1cc(NC(=O)N2C(C)CCCC2C)c2ccccc2c1=O
InChIInChI=1S/C21H29N3O2/c1-14(2)12-23-13-19(17-10-5-6-11-18(17)20(23)25)22-21(26)24-15(3)8-7-9-16(24)4/h5-6,10-11,13-16H,7-9,12H2,1-4H3,(H,22,26)
InChIKeyYHIZFHVKJUIZBF-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.45
Rot. Bonds3

About 2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide

2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide (PubChem CID 20924488) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide
PubChem CID20924488
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide
SMILESCC(C)Cn1cc(NC(=O)N2C(C)CCCC2C)c2ccccc2c1=O
InChIInChI=1S/C21H29N3O2/c1-14(2)12-23-13-19(17-10-5-6-11-18(17)20(23)25)22-21(26)24-15(3)8-7-9-16(24)4/h5-6,10-11,13-16H,7-9,12H2,1-4H3,(H,22,26)
InChIKeyYHIZFHVKJUIZBF-UHFFFAOYSA-N
XLogP4.45
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide?
The IUPAC name of 2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide (CID 20924488) is 2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide is CC(C)Cn1cc(NC(=O)N2C(C)CCCC2C)c2ccccc2c1=O.
What is the InChIKey of 2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide?
The InChIKey is YHIZFHVKJUIZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14(2)12-23-13-19(17-10-5-6-11-18(17)20(23)25)22-21(26)24-15(3)8-7-9-16(24)4/h5-6,10-11,13-16H,7-9,12H2,1-4H3,(H,22,26).
What are the key properties of 2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide?
2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 20924488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).