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

C23H23Cl2N3O3 — CID 135328896

IUPAC5,8-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
SMILESCc1[nH]c(=O)c(CN2CCc3c(Cl)cc(C(C)C4COC4)c(Cl)c3C2=O)c2cc[nH]c12
InChIInChI=1S/C23H23Cl2N3O3/c1-11(13-9-31-10-13)16-7-18(24)15-4-6-28(23(30)19(15)20(16)25)8-17-14-3-5-26-21(14)12(2)27-22(17)29/h3,5,7,11,13,26H,4,6,8-10H2,1-2H3,(H,27,29)
InChIKeyNKDXGSGIXRXLHY-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.42
Rot. Bonds4

About 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

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 (PubChem CID 135328896) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,8-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
PubChem CID135328896
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name5,8-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
SMILESCc1[nH]c(=O)c(CN2CCc3c(Cl)cc(C(C)C4COC4)c(Cl)c3C2=O)c2cc[nH]c12
InChIInChI=1S/C23H23Cl2N3O3/c1-11(13-9-31-10-13)16-7-18(24)15-4-6-28(23(30)19(15)20(16)25)8-17-14-3-5-26-21(14)12(2)27-22(17)29/h3,5,7,11,13,26H,4,6,8-10H2,1-2H3,(H,27,29)
InChIKeyNKDXGSGIXRXLHY-UHFFFAOYSA-N
XLogP4.42
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
5,8-dichloro-7-(3,5-dimethyltriazol-4-yl)-2-[(7-methyl-5-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 135328722
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
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
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
5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 135328869
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-(2-hydroxy-1-methoxypropyl)-3,4-dihydroisoquinolin-1-one
CID 118580504
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(=O)c(CN2CCc3c(Cl)cc(C(C)C4COC4)c(Cl)c3C2=O)c2cc[nH]c12.
What is the InChIKey of 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?
The InChIKey is NKDXGSGIXRXLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-11(13-9-31-10-13)16-7-18(24)15-4-6-28(23(30)19(15)20(16)25)8-17-14-3-5-26-21(14)12(2)27-22(17)29/h3,5,7,11,13,26H,4,6,8-10H2,1-2H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 460.36 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135328896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).