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

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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).