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

C22H20Cl2N6O2 — CID 135328722

IUPAC5,8-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
SMILESCc1nnn(C)c1-c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3[nH]ccc13)CC2
InChIInChI=1S/C22H20Cl2N6O2/c1-10-19-12(4-6-25-19)15(21(31)26-10)9-30-7-5-13-16(23)8-14(18(24)17(13)22(30)32)20-11(2)27-28-29(20)3/h4,6,8,25H,5,7,9H2,1-3H3,(H,26,31)
InChIKeyXZUBQBJEILVKEL-UHFFFAOYSA-N
MW471.35 g/mol
LogP3.77
Rot. Bonds3

About 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

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 (PubChem CID 135328722) has the molecular formula C22H20Cl2N6O2 and a molecular weight of 471.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,8-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
PubChem CID135328722
Molecular FormulaC22H20Cl2N6O2
Molecular Weight471.35 g/mol
Exact Mass470.10
IUPAC Name5,8-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
SMILESCc1nnn(C)c1-c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3[nH]ccc13)CC2
InChIInChI=1S/C22H20Cl2N6O2/c1-10-19-12(4-6-25-19)15(21(31)26-10)9-30-7-5-13-16(23)8-14(18(24)17(13)22(30)32)20-11(2)27-28-29(20)3/h4,6,8,25H,5,7,9H2,1-3H3,(H,26,31)
InChIKeyXZUBQBJEILVKEL-UHFFFAOYSA-N
XLogP3.77
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-7-(3,6-dihydro-2H-pyran-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 118616478
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
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-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one
CID 86723829
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-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-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 118616098

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnn(C)c1-c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3[nH]ccc13)CC2.
What is the InChIKey of 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?
The InChIKey is XZUBQBJEILVKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O2/c1-10-19-12(4-6-25-19)15(21(31)26-10)9-30-7-5-13-16(23)8-14(18(24)17(13)22(30)32)20-11(2)27-28-29(20)3/h4,6,8,25H,5,7,9H2,1-3H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 471.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135328722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).