3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate

C108H104N20O6S2 — CID 158418754

IUPAC3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate
SMILESCC(=O)N1CC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CC(=O)N1CCC(CNc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)N1CCC(CNc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(N[C@H]3CCNC3)c3cnccc3c2)c1.O
InChIInChI=1S/C24H24N4O.C23H24N4OS.C21H18N4O.C20H18N4O2S.C20H18N4.H2O/c1-17(29)28-9-6-18(7-10-28)15-27-24-13-22(12-21-5-8-26-16-23(21)24)20-4-2-3-19(11-20)14-25;1-29(28)27-9-6-17(7-10-27)15-26-23-13-21(12-20-5-8-25-16-22(20)23)19-4-2-3-18(11-19)14-24;1-14(26)25-12-19(13-25)24-21-9-18(8-17-5-6-23-11-20(17)21)16-4-2-3-15(7-16)10-22;1-27(25,26)24-12-18(13-24)23-20-9-17(8-16-5-6-22-11-19(16)20)15-4-2-3-14(7-15)10-21;21-11-14-2-1-3-15(8-14)17-9-16-4-6-23-13-19(16)20(10-17)24-18-5-7-22-12-18;/h2-5,8,11-13,16,18,27H,6-7,9-10,15H2,1H3;2-5,8,11-13,16-17,26H,6-7,9-10,15H2,1H3;2-9,11,19,24H,12-13H2,1H3;2-9,11,18,23H,12-13H2,1H3;1-4,6,8-10,13,18,22,24H,5,7,12H2;1H2/t;;;;18-;/m....0./s1
InChIKeyCQUPPHZXAGJTFB-ASDAGWMTSA-N
MW1842.29 g/mol
LogP17.60
Rot. Bonds19

About 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate

3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate (PubChem CID 158418754) has the molecular formula C108H104N20O6S2 and a molecular weight of 1842.29 g/mol. Its IUPAC name is 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate.

Molecular Properties

Compound Name3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate
PubChem CID158418754
Molecular FormulaC108H104N20O6S2
Molecular Weight1842.29 g/mol
Exact Mass1840.79
IUPAC Name3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate
SMILESCC(=O)N1CC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CC(=O)N1CCC(CNc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)N1CCC(CNc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(N[C@H]3CCNC3)c3cnccc3c2)c1.O
InChIInChI=1S/C24H24N4O.C23H24N4OS.C21H18N4O.C20H18N4O2S.C20H18N4.H2O/c1-17(29)28-9-6-18(7-10-28)15-27-24-13-22(12-21-5-8-26-16-23(21)24)20-4-2-3-19(11-20)14-25;1-29(28)27-9-6-17(7-10-27)15-26-23-13-21(12-20-5-8-25-16-22(20)23)19-4-2-3-18(11-19)14-24;1-14(26)25-12-19(13-25)24-21-9-18(8-17-5-6-23-11-20(17)21)16-4-2-3-15(7-16)10-22;1-27(25,26)24-12-18(13-24)23-20-9-17(8-16-5-6-22-11-19(16)20)15-4-2-3-14(7-15)10-21;21-11-14-2-1-3-15(8-14)17-9-16-4-6-23-13-19(16)20(10-17)24-18-5-7-22-12-18;/h2-5,8,11-13,16,18,27H,6-7,9-10,15H2,1H3;2-5,8,11-13,16-17,26H,6-7,9-10,15H2,1H3;2-9,11,19,24H,12-13H2,1H3;2-9,11,18,23H,12-13H2,1H3;1-4,6,8-10,13,18,22,24H,5,7,12H2;1H2/t;;;;18-;/m....0./s1
InChIKeyCQUPPHZXAGJTFB-ASDAGWMTSA-N
XLogP17.60
TPSA385.39 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001842.29
LogP ≤ 517.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate?
The IUPAC name of 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate (CID 158418754) is 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate.
What is the SMILES notation for 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate?
The canonical SMILES for 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate is CC(=O)N1CC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CC(=O)N1CCC(CNc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)N1CCC(CNc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(N[C@H]3CCNC3)c3cnccc3c2)c1.O.
What is the InChIKey of 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate?
The InChIKey is CQUPPHZXAGJTFB-ASDAGWMTSA-N. The full InChI is InChI=1S/C24H24N4O.C23H24N4OS.C21H18N4O.C20H18N4O2S.C20H18N4.H2O/c1-17(29)28-9-6-18(7-10-28)15-27-24-13-22(12-21-5-8-26-16-23(21)24)20-4-2-3-19(11-20)14-25;1-29(28)27-9-6-17(7-10-27)15-26-23-13-21(12-20-5-8-25-16-22(20)23)19-4-2-3-18(11-19)14-24;1-14(26)25-12-19(13-25)24-21-9-18(8-17-5-6-23-11-20(17)21)16-4-2-3-15(7-16)10-22;1-27(25,26)24-12-18(13-24)23-20-9-17(8-16-5-6-22-11-19(16)20)15-4-2-3-14(7-15)10-21;21-11-14-2-1-3-15(8-14)17-9-16-4-6-23-13-19(16)20(10-17)24-18-5-7-22-12-18;/h2-5,8,11-13,16,18,27H,6-7,9-10,15H2,1H3;2-5,8,11-13,16-17,26H,6-7,9-10,15H2,1H3;2-9,11,19,24H,12-13H2,1H3;2-9,11,18,23H,12-13H2,1H3;1-4,6,8-10,13,18,22,24H,5,7,12H2;1H2/t;;;;18-;/m....0./s1.
What are the key properties of 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate?
3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate has a molecular weight of 1842.29 g/mol, XLogP of 17.60, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(1-acetylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-acetylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfinylpiperidin-4-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[(3S)-pyrrolidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;hydrate is sourced from PubChem (CID 158418754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).