3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride

C129H130ClF2N25O10S2 — CID 158204338

About 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride

3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride (PubChem CID 158204338) has the molecular formula C129H130ClF2N25O10S2 and a molecular weight of 2328.21 g/mol. Its IUPAC name is 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride.

Molecular Properties

• Compound Name: 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride
• PubChem CID: 158204338
• Molecular Formula: C129H130ClF2N25O10S2
• Molecular Weight: 2328.21 g/mol
• Exact Mass: 2325.95
• IUPAC Name: 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride
• SMILES: C/C=C\N=C(/F)CC(=O)N1CCC(Nc2cc(-c3cccnc3)cc3ccncc23)CC1.CC1(C)CN(S(C)(=O)=O)[C@H](C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CO1.Cl.Cn1cncc1C(=O)N1CC(Oc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(CC(=O)N4CCCC4)CC3)c3cnccc3c2)c1.O=S(=O)(c1ccccn1)N1CCC(Nc2cc(-c3cccnc3)cc3ccncc23)CC1
• InChI: InChI=1S/C29H33N5O4S.C27H29N5O.C25H26FN5O.C24H18FN5O2.C24H23N5O2S.ClH/c1-29(2)19-34(39(3,36)37)27(18-38-29)28(35)33-11-8-24(9-12-33)32-26-15-23(14-22-7-10-31-17-25(22)26)21-6-4-5-20(13-21)16-30;28-17-20-4-3-5-21(14-20)23-15-22-6-9-29-18-25(22)26(16-23)30-24-7-12-31(13-8-24)19-27(33)32-10-1-2-11-32;1-2-8-29-24(26)15-25(32)31-11-6-21(7-12-31)30-23-14-20(19-4-3-9-27-16-19)13-18-5-10-28-17-22(18)23;1-29-14-28-11-22(29)24(31)30-12-19(13-30)32-23-8-17(7-16-4-5-27-10-20(16)23)15-2-3-21(25)18(6-15)9-26;30-32(31,24-5-1-2-10-27-24)29-12-7-21(8-13-29)28-23-15-20(19-4-3-9-25-16-19)14-18-6-11-26-17-22(18)23;/h4-7,10,13-15,17,24,27,32H,8-9,11-12,18-19H2,1-3H3;3-6,9,14-16,18,24,30H,1-2,7-8,10-13,19H2;2-5,8-10,13-14,16-17,21,30H,6-7,11-12,15H2,1H3;2-8,10-11,14,19H,12-13H2,1H3;1-6,9-11,14-17,21,28H,7-8,12-13H2;1H/b;;8-2-,29-24-;;;/t27-;;;;;/m0...../s1
• InChIKey: YYYMJROQBXVZPX-MBTMDUSSSA-N
• XLogP: 20.81
• TPSA: 430.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2328.21
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride?

The IUPAC name of 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride (CID 158204338) is 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride.

What is the SMILES notation for 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride?

The canonical SMILES for 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride is C/C=C\N=C(/F)CC(=O)N1CCC(Nc2cc(-c3cccnc3)cc3ccncc23)CC1.CC1(C)CN(S(C)(=O)=O)[C@H](C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CO1.Cl.Cn1cncc1C(=O)N1CC(Oc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(CC(=O)N4CCCC4)CC3)c3cnccc3c2)c1.O=S(=O)(c1ccccn1)N1CCC(Nc2cc(-c3cccnc3)cc3ccncc23)CC1.

What is the InChIKey of 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride?

The InChIKey is YYYMJROQBXVZPX-MBTMDUSSSA-N. The full InChI is InChI=1S/C29H33N5O4S.C27H29N5O.C25H26FN5O.C24H18FN5O2.C24H23N5O2S.ClH/c1-29(2)19-34(39(3,36)37)27(18-38-29)28(35)33-11-8-24(9-12-33)32-26-15-23(14-22-7-10-31-17-25(22)26)21-6-4-5-20(13-21)16-30;28-17-20-4-3-5-21(14-20)23-15-22-6-9-29-18-25(22)26(16-23)30-24-7-12-31(13-8-24)19-27(33)32-10-1-2-11-32;1-2-8-29-24(26)15-25(32)31-11-6-21(7-12-31)30-23-14-20(19-4-3-9-27-16-19)13-18-5-10-28-17-22(18)23;1-29-14-28-11-22(29)24(31)30-12-19(13-30)32-23-8-17(7-16-4-5-27-10-20(16)23)15-2-3-21(25)18(6-15)9-26;30-32(31,24-5-1-2-10-27-24)29-12-7-21(8-13-29)28-23-15-20(19-4-3-9-25-16-19)14-18-6-11-26-17-22(18)23;/h4-7,10,13-15,17,24,27,32H,8-9,11-12,18-19H2,1-3H3;3-6,9,14-16,18,24,30H,1-2,7-8,10-13,19H2;2-5,8-10,13-14,16-17,21,30H,6-7,11-12,15H2,1H3;2-8,10-11,14,19H,12-13H2,1H3;1-6,9-11,14-17,21,28H,7-8,12-13H2;1H/b;;8-2-,29-24-;;;/t27-;;;;;/m0...../s1.

What are the key properties of 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride?

3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride has a molecular weight of 2328.21 g/mol, XLogP of 20.81, 25 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride is sourced from PubChem (CID 158204338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).