3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C130H116N22O7 — CID 159791431

IUPAC3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCC(=O)N1CCC(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CC1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)Cc4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccncc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CNC3)c3cnccc3c2)c1
InChIInChI=1S/C29H31N5O2.C28H25N5O.C27H23N5O.C27H22N4O2.C19H15N3O/c1-20(35)33-11-6-22(7-12-33)29(36)34-13-8-26(9-14-34)32-28-17-25(16-24-5-10-31-19-27(24)28)23-4-2-3-21(15-23)18-30;29-17-20-3-1-5-22(13-20)24-15-23-6-10-31-19-26(23)27(16-24)32-25-7-11-33(12-8-25)28(34)14-21-4-2-9-30-18-21;28-17-19-2-1-3-21(14-19)23-15-22-6-11-30-18-25(22)26(16-23)31-24-7-12-32(13-8-24)27(33)20-4-9-29-10-5-20;28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)33-24-7-11-31(12-8-24)27(32)22-5-2-9-29-17-22;20-9-13-2-1-3-14(6-13)16-7-15-4-5-21-12-18(15)19(8-16)23-17-10-22-11-17/h2-5,10,15-17,19,22,26,32H,6-9,11-14H2,1H3;1-6,9-10,13,15-16,18-19,25,32H,7-8,11-12,14H2;1-6,9-11,14-16,18,24,31H,7-8,12-13H2;1-6,9-10,13-15,17-18,24H,7-8,11-12H2;1-8,12,17,22H,10-11H2
InChIKeyNIPLVYIMOSXJGO-UHFFFAOYSA-N
MW2098.50 g/mol
LogP22.11
Rot. Bonds20

About 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 159791431) has the molecular formula C130H116N22O7 and a molecular weight of 2098.50 g/mol. Its IUPAC name is 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID159791431
Molecular FormulaC130H116N22O7
Molecular Weight2098.50 g/mol
Exact Mass2096.94
IUPAC Name3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCC(=O)N1CCC(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CC1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)Cc4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccncc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CNC3)c3cnccc3c2)c1
InChIInChI=1S/C29H31N5O2.C28H25N5O.C27H23N5O.C27H22N4O2.C19H15N3O/c1-20(35)33-11-6-22(7-12-33)29(36)34-13-8-26(9-14-34)32-28-17-25(16-24-5-10-31-19-27(24)28)23-4-2-3-21(15-23)18-30;29-17-20-3-1-5-22(13-20)24-15-23-6-10-31-19-26(23)27(16-24)32-25-7-11-33(12-8-25)28(34)14-21-4-2-9-30-18-21;28-17-19-2-1-3-21(14-19)23-15-22-6-11-30-18-25(22)26(16-23)31-24-7-12-32(13-8-24)27(33)20-4-9-29-10-5-20;28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)33-24-7-11-31(12-8-24)27(32)22-5-2-9-29-17-22;20-9-13-2-1-3-14(6-13)16-7-15-4-5-21-12-18(15)19(8-16)23-17-10-22-11-17/h2-5,10,15-17,19,22,26,32H,6-9,11-14H2,1H3;1-6,9-10,13,15-16,18-19,25,32H,7-8,11-12,14H2;1-6,9-11,14-16,18,24,31H,7-8,12-13H2;1-6,9-10,13-15,17-18,24H,7-8,11-12H2;1-8,12,17,22H,10-11H2
InChIKeyNIPLVYIMOSXJGO-UHFFFAOYSA-N
XLogP22.11
TPSA390.20 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002098.50
LogP ≤ 522.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[7-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
CID 71242059
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide
CID 59190404
3-[8-[1-[6-(Fluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
CID 70936377
(2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;(2S,6R)-4-[4-[4-ethoxy-8-(4-isocyanophenyl)quinolin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[5-(4-isocyanophenyl)-4-methoxyquinolin-2-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-2-(trifluoromethyl)quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 157957835
(4R)-4-[(1R)-1-[7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[3-methoxy-4-(trifluoromethyl)phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 158687562
2-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]acetonitrile;3-[8-[[1-(2-cyclopropylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-phenylisoquinolin-8-amine;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 158842155
(2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-propan-2-yloxyquinolin-8-yl]benzonitrile;3-[6-[(3R,5S)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;(2S,6R)-4-[4-[4-ethoxy-8-(4-isocyanophenyl)quinolin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[5-(4-isocyanophenyl)-4-methoxyquinolin-2-yl]phenyl]-2,6-dimethylmorpholine;(2S,6R)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-2-(trifluoromethyl)quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 160938024
4-(5-cyano-6-methoxy-3-pyridinyl)-5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
CID 176143700
3-[8-[1-[1-(Pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 45275092
3-[8-[1-(6-Methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 59534804
(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile
CID 59535370
4-[8-[1-[1-(Pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile
CID 72319205

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 159791431) is 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is CC(=O)N1CCC(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CC1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)Cc4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccncc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CNC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is NIPLVYIMOSXJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2.C28H25N5O.C27H23N5O.C27H22N4O2.C19H15N3O/c1-20(35)33-11-6-22(7-12-33)29(36)34-13-8-26(9-14-34)32-28-17-25(16-24-5-10-31-19-27(24)28)23-4-2-3-21(15-23)18-30;29-17-20-3-1-5-22(13-20)24-15-23-6-10-31-19-26(23)27(16-24)32-25-7-11-33(12-8-25)28(34)14-21-4-2-9-30-18-21;28-17-19-2-1-3-21(14-19)23-15-22-6-11-30-18-25(22)26(16-23)31-24-7-12-32(13-8-24)27(33)20-4-9-29-10-5-20;28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)33-24-7-11-31(12-8-24)27(32)22-5-2-9-29-17-22;20-9-13-2-1-3-14(6-13)16-7-15-4-5-21-12-18(15)19(8-16)23-17-10-22-11-17/h2-5,10,15-17,19,22,26,32H,6-9,11-14H2,1H3;1-6,9-10,13,15-16,18-19,25,32H,7-8,11-12,14H2;1-6,9-11,14-16,18,24,31H,7-8,12-13H2;1-6,9-10,13-15,17-18,24H,7-8,11-12H2;1-8,12,17,22H,10-11H2.
What are the key properties of 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2098.50 g/mol, XLogP of 22.11, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 159791431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).