2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one

C20H20ClN3O2 — CID 159556291

IUPAC2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)N1CC(Cc2cncc(N3CCc4cc(Cl)ccc4C3=O)c2)C1
InChIInChI=1S/C20H20ClN3O2/c1-13(25)23-11-15(12-23)6-14-7-18(10-22-9-14)24-5-4-16-8-17(21)2-3-19(16)20(24)26/h2-3,7-10,15H,4-6,11-12H2,1H3
InChIKeyMGAKJCHJEPVYQY-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.96
Rot. Bonds3

About 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one

2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one (PubChem CID 159556291) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one
PubChem CID159556291
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)N1CC(Cc2cncc(N3CCc4cc(Cl)ccc4C3=O)c2)C1
InChIInChI=1S/C20H20ClN3O2/c1-13(25)23-11-15(12-23)6-14-7-18(10-22-9-14)24-5-4-16-8-17(21)2-3-19(16)20(24)26/h2-3,7-10,15H,4-6,11-12H2,1H3
InChIKeyMGAKJCHJEPVYQY-UHFFFAOYSA-N
XLogP2.96
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86685963
6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86685970
6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
CID 86685996
6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86294701
6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 159992513
5-chloro-2-[5-[(1-propanoylazetidin-3-yl)amino]-3-pyridinyl]-3H-isoindol-1-one
CID 86343093
(3R)-5-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-one
CID 158709195
6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one
CID 143675071
2-[5-(1-acetylazetidin-3-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86344936
3-[[5-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]pyrrolidin-2-one
CID 141362696
1-[4-[(5-bromo-3-pyridinyl)methyl]azepan-1-yl]ethanone
CID 66509839
1-[(3S)-3-[(5-phenyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 95825281

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one (CID 159556291) is 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one is CC(=O)N1CC(Cc2cncc(N3CCc4cc(Cl)ccc4C3=O)c2)C1.
What is the InChIKey of 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one?
The InChIKey is MGAKJCHJEPVYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13(25)23-11-15(12-23)6-14-7-18(10-22-9-14)24-5-4-16-8-17(21)2-3-19(16)20(24)26/h2-3,7-10,15H,4-6,11-12H2,1H3.
What are the key properties of 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one?
2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one has a molecular weight of 369.85 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 159556291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).