7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one

C24H25Cl2N3O2 — CID 138563524

IUPAC7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1[nH]c(=O)c(CN2CCc3c(Cl)cc(C(C)C4CNC4)c(Cl)c3C2=O)c2c1C=CC2
InChIInChI=1S/C24H25Cl2N3O2/c1-12(14-9-27-10-14)18-8-20(25)17-6-7-29(24(31)21(17)22(18)26)11-19-16-5-3-4-15(16)13(2)28-23(19)30/h3-4,8,12,14,27H,5-7,9-11H2,1-2H3,(H,28,30)
InChIKeyNOWHGOGYTKFHKS-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.08
Rot. Bonds4

About 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one

7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 138563524) has the molecular formula C24H25Cl2N3O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID138563524
Molecular FormulaC24H25Cl2N3O2
Molecular Weight458.39 g/mol
Exact Mass457.13
IUPAC Name7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1[nH]c(=O)c(CN2CCc3c(Cl)cc(C(C)C4CNC4)c(Cl)c3C2=O)c2c1C=CC2
InChIInChI=1S/C24H25Cl2N3O2/c1-12(14-9-27-10-14)18-8-20(25)17-6-7-29(24(31)21(17)22(18)26)11-19-16-5-3-4-15(16)13(2)28-23(19)30/h3-4,8,12,14,27H,5-7,9-11H2,1-2H3,(H,28,30)
InChIKeyNOWHGOGYTKFHKS-UHFFFAOYSA-N
XLogP4.08
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

4-[[7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one
CID 138563624
5,8-dichloro-2-[(4-methyl-6-oxo-1,5-dihydropyrrolo[3,2-c]pyridin-7-yl)methyl]-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 138563587
4-[[5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-[1,2]oxazolo[5,4-c]pyridin-5-one
CID 138563686
5,8-dichloro-2-[(7-methyl-5-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-4-yl)methyl]-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 135328896
4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one
CID 138563613
5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one
CID 138563678
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(2-hydroxy-1-methoxypropyl)-3,4-dihydroisoquinolin-1-one
CID 118580504
7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-4-methyl-5H-[1,2]oxazolo[4,5-c]pyridin-6-one
CID 138563549
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 90233565
7-[[5,8-dichloro-7-[(R)-(1,1-dioxothietan-3-yl)-methoxymethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one
CID 138563581
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane
CID 159972453
7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one
CID 135328647

Frequently Asked Questions

What is the IUPAC name of 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 138563524) is 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1[nH]c(=O)c(CN2CCc3c(Cl)cc(C(C)C4CNC4)c(Cl)c3C2=O)c2c1C=CC2.
What is the InChIKey of 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is NOWHGOGYTKFHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2/c1-12(14-9-27-10-14)18-8-20(25)17-6-7-29(24(31)21(17)22(18)26)11-19-16-5-3-4-15(16)13(2)28-23(19)30/h3-4,8,12,14,27H,5-7,9-11H2,1-2H3,(H,28,30).
What are the key properties of 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 458.39 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(1-methyl-3-oxo-2,5-dihydrocyclopenta[c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 138563524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).