2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

C21H26N4O3 — CID 126812858

IUPAC2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)c1nc(C2CCN(C(=O)C3CN(C)C(=O)c4ccccc43)CC2)no1
InChIInChI=1S/C21H26N4O3/c1-13(2)19-22-18(23-28-19)14-8-10-25(11-9-14)21(27)17-12-24(3)20(26)16-7-5-4-6-15(16)17/h4-7,13-14,17H,8-12H2,1-3H3
InChIKeyNJUATBGXIASOAX-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.77
Rot. Bonds3

About 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 126812858) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
PubChem CID126812858
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)c1nc(C2CCN(C(=O)C3CN(C)C(=O)c4ccccc43)CC2)no1
InChIInChI=1S/C21H26N4O3/c1-13(2)19-22-18(23-28-19)14-8-10-25(11-9-14)21(27)17-12-24(3)20(26)16-7-5-4-6-15(16)17/h4-7,13-14,17H,8-12H2,1-3H3
InChIKeyNJUATBGXIASOAX-UHFFFAOYSA-N
XLogP2.77
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (CID 126812858) is 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is CC(C)c1nc(C2CCN(C(=O)C3CN(C)C(=O)c4ccccc43)CC2)no1.
What is the InChIKey of 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is NJUATBGXIASOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13(2)19-22-18(23-28-19)14-8-10-25(11-9-14)21(27)17-12-24(3)20(26)16-7-5-4-6-15(16)17/h4-7,13-14,17H,8-12H2,1-3H3.
What are the key properties of 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?
2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 382.46 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 126812858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).