3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile

C135H125N25O9S2 — CID 158661793

IUPAC3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile
SMILESCC(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CCCC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)Nc4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCNC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(N)=O)CC3)c3cnccc3c2)c1
InChIInChI=1S/C27H24N6O.C23H23N3O3S.C22H20N4O2.C22H20N4O.C21H20N4O2S.C20H18N4/c28-16-19-3-1-4-20(13-19)22-14-21-6-10-30-18-25(21)26(15-22)31-23-7-11-33(12-8-23)27(34)32-24-5-2-9-29-17-24;1-30(27,28)26-9-3-5-18(15-26)16-29-23-12-21(11-20-7-8-25-14-22(20)23)19-6-2-4-17(10-19)13-24;23-13-15-2-1-3-16(10-15)18-11-17-4-7-25-14-20(17)21(12-18)28-19-5-8-26(9-6-19)22(24)27;1-15(27)26-8-6-20(14-26)25-22-11-19(10-18-5-7-24-13-21(18)22)17-4-2-3-16(9-17)12-23;1-28(26,27)25-8-6-19(14-25)24-21-11-18(10-17-5-7-23-13-20(17)21)16-4-2-3-15(9-16)12-22;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/h1-6,9-10,13-15,17-18,23,31H,7-8,11-12H2,(H,32,34);2,4,6-8,10-12,14,18H,3,5,9,15-16H2,1H3;1-4,7,10-12,14,19H,5-6,8-9H2,(H2,24,27);2-5,7,9-11,13,20,25H,6,8,14H2,1H3;2-5,7,9-11,13,19,24H,6,8,14H2,1H3;1-4,6,8-10,13,18,22,24H,5,7,12H2
InChIKeyICVQRTHJIDSAJY-UHFFFAOYSA-N
MW2305.78 g/mol
LogP23.37
Rot. Bonds22

About 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile

3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile (PubChem CID 158661793) has the molecular formula C135H125N25O9S2 and a molecular weight of 2305.78 g/mol. Its IUPAC name is 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile
PubChem CID158661793
Molecular FormulaC135H125N25O9S2
Molecular Weight2305.78 g/mol
Exact Mass2303.95
IUPAC Name3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile
SMILESCC(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CCCC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)Nc4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCNC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(N)=O)CC3)c3cnccc3c2)c1
InChIInChI=1S/C27H24N6O.C23H23N3O3S.C22H20N4O2.C22H20N4O.C21H20N4O2S.C20H18N4/c28-16-19-3-1-4-20(13-19)22-14-21-6-10-30-18-25(21)26(15-22)31-23-7-11-33(12-8-23)27(34)32-24-5-2-9-29-17-24;1-30(27,28)26-9-3-5-18(15-26)16-29-23-12-21(11-20-7-8-25-14-22(20)23)19-6-2-4-17(10-19)13-24;23-13-15-2-1-3-16(10-15)18-11-17-4-7-25-14-20(17)21(12-18)28-19-5-8-26(9-6-19)22(24)27;1-15(27)26-8-6-20(14-26)25-22-11-19(10-18-5-7-24-13-21(18)22)17-4-2-3-16(9-17)12-23;1-28(26,27)25-8-6-19(14-25)24-21-11-18(10-17-5-7-23-13-20(17)21)16-4-2-3-15(9-16)12-22;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/h1-6,9-10,13-15,17-18,23,31H,7-8,11-12H2,(H,32,34);2,4,6-8,10-12,14,18H,3,5,9,15-16H2,1H3;1-4,7,10-12,14,19H,5-6,8-9H2,(H2,24,27);2-5,7,9-11,13,20,25H,6,8,14H2,1H3;2-5,7,9-11,13,19,24H,6,8,14H2,1H3;1-4,6,8-10,13,18,22,24H,5,7,12H2
InChIKeyICVQRTHJIDSAJY-UHFFFAOYSA-N
XLogP23.37
TPSA485.32 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002305.78
LogP ≤ 523.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile with MolForge

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Related Compounds

4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-cyclohexylpiperidine-1-carboxamide;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-ethylpiperidine-1-carboxamide;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-phenylpiperidine-1-carboxamide;3-[8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-phenoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 157394013
N-[3-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]propyl]acetamide;N-[3-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]propyl]methanesulfonamide;3-[8-[[1-(morpholine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-propan-2-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 158906053
N-[3-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]propyl]acetamide;N-[3-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]propyl]methanesulfonamide;3-[8-[[1-(morpholine-2-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-propan-2-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 159635048
tris(3-(8-aminoisoquinolin-6-yl)benzonitrile);4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;1-methylsulfonylpyrrolidine;pyrrolidine;1-pyrrolidin-1-ylethanone
CID 160416121

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile (CID 158661793) is 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile is CC(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CCCC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)Nc4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCNC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(N)=O)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile?
The InChIKey is ICVQRTHJIDSAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O.C23H23N3O3S.C22H20N4O2.C22H20N4O.C21H20N4O2S.C20H18N4/c28-16-19-3-1-4-20(13-19)22-14-21-6-10-30-18-25(21)26(15-22)31-23-7-11-33(12-8-23)27(34)32-24-5-2-9-29-17-24;1-30(27,28)26-9-3-5-18(15-26)16-29-23-12-21(11-20-7-8-25-14-22(20)23)19-6-2-4-17(10-19)13-24;23-13-15-2-1-3-16(10-15)18-11-17-4-7-25-14-20(17)21(12-18)28-19-5-8-26(9-6-19)22(24)27;1-15(27)26-8-6-20(14-26)25-22-11-19(10-18-5-7-24-13-21(18)22)17-4-2-3-16(9-17)12-23;1-28(26,27)25-8-6-19(14-25)24-21-11-18(10-17-5-7-23-13-20(17)21)16-4-2-3-15(9-16)12-22;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/h1-6,9-10,13-15,17-18,23,31H,7-8,11-12H2,(H,32,34);2,4,6-8,10-12,14,18H,3,5,9,15-16H2,1H3;1-4,7,10-12,14,19H,5-6,8-9H2,(H2,24,27);2-5,7,9-11,13,20,25H,6,8,14H2,1H3;2-5,7,9-11,13,19,24H,6,8,14H2,1H3;1-4,6,8-10,13,18,22,24H,5,7,12H2.
What are the key properties of 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile?
3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile has a molecular weight of 2305.78 g/mol, XLogP of 23.37, 22 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(1-acetylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide;4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidine-1-carboxamide;3-[8-[(1-methylsulfonylpiperidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-(pyrrolidin-3-ylamino)isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 158661793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).