1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile

C52H37ClN12O9S3 — CID 160900329

IUPAC1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCc1c[nH]c(=O)c2cccc(S(=O)(=O)N3CCc4ncc(C#N)cc43)c12.N#Cc1cnc2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]cc(Cl)c13)CC2.N#Cc1cnc2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]ccc13)CC2
InChIInChI=1S/C18H14N4O3S.C17H11ClN4O3S.C17H12N4O3S/c1-11-9-21-18(23)13-3-2-4-16(17(11)13)26(24,25)22-6-5-14-15(22)7-12(8-19)10-20-14;18-12-9-21-17(23)11-2-1-3-15(16(11)12)26(24,25)22-5-4-13-14(22)6-10(7-19)8-20-13;18-9-11-8-15-14(20-10-11)5-7-21(15)25(23,24)16-3-1-2-13-12(16)4-6-19-17(13)22/h2-4,7,9-10H,5-6H2,1H3,(H,21,23);1-3,6,8-9H,4-5H2,(H,21,23);1-4,6,8,10H,5,7H2,(H,19,22)
InChIKeySPKLDSCDDAOQQS-UHFFFAOYSA-N
MW1105.60 g/mol
LogP5.60
Rot. Bonds6

About 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile

1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile (PubChem CID 160900329) has the molecular formula C52H37ClN12O9S3 and a molecular weight of 1105.60 g/mol. Its IUPAC name is 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile
PubChem CID160900329
Molecular FormulaC52H37ClN12O9S3
Molecular Weight1105.60 g/mol
Exact Mass1104.17
IUPAC Name1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile
SMILESCc1c[nH]c(=O)c2cccc(S(=O)(=O)N3CCc4ncc(C#N)cc43)c12.N#Cc1cnc2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]cc(Cl)c13)CC2.N#Cc1cnc2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]ccc13)CC2
InChIInChI=1S/C18H14N4O3S.C17H11ClN4O3S.C17H12N4O3S/c1-11-9-21-18(23)13-3-2-4-16(17(11)13)26(24,25)22-6-5-14-15(22)7-12(8-19)10-20-14;18-12-9-21-17(23)11-2-1-3-15(16(11)12)26(24,25)22-5-4-13-14(22)6-10(7-19)8-20-13;18-9-11-8-15-14(20-10-11)5-7-21(15)25(23,24)16-3-1-2-13-12(16)4-6-19-17(13)22/h2-4,7,9-10H,5-6H2,1H3,(H,21,23);1-3,6,8-9H,4-5H2,(H,21,23);1-4,6,8,10H,5,7H2,(H,19,22)
InChIKeySPKLDSCDDAOQQS-UHFFFAOYSA-N
XLogP5.60
TPSA320.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.60
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile with MolForge

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Related Compounds

4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
CID 146524238
5-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 146524268
4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
CID 164982568
5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
CID 153490363
5-[(4-ethyl-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 146524270
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
CID 67242547
5-(2,3-dihydroindol-1-ylsulfonyl)-2H-isoquinolin-1-one;5-[(4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one;5-[(5-methyl-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one;tris(5-[(6-methyl-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one)
CID 165058011
N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide
CID 146524278
1-(4-methylisoquinolin-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524312
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
CID 22121972
4-methyl-5-[(7-methyl-1,4-diazepan-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 22121900
5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 153490360

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile (CID 160900329) is 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile is Cc1c[nH]c(=O)c2cccc(S(=O)(=O)N3CCc4ncc(C#N)cc43)c12.N#Cc1cnc2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]cc(Cl)c13)CC2.N#Cc1cnc2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]ccc13)CC2.
What is the InChIKey of 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile?
The InChIKey is SPKLDSCDDAOQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S.C17H11ClN4O3S.C17H12N4O3S/c1-11-9-21-18(23)13-3-2-4-16(17(11)13)26(24,25)22-6-5-14-15(22)7-12(8-19)10-20-14;18-12-9-21-17(23)11-2-1-3-15(16(11)12)26(24,25)22-5-4-13-14(22)6-10(7-19)8-20-13;18-9-11-8-15-14(20-10-11)5-7-21(15)25(23,24)16-3-1-2-13-12(16)4-6-19-17(13)22/h2-4,7,9-10H,5-6H2,1H3,(H,21,23);1-3,6,8-9H,4-5H2,(H,21,23);1-4,6,8,10H,5,7H2,(H,19,22).
What are the key properties of 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile?
1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile has a molecular weight of 1105.60 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 160900329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).