[3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile

C137H134Cl3N21O11S — CID 157142942

About [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile

[3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 157142942) has the molecular formula C137H134Cl3N21O11S and a molecular weight of 2389.14 g/mol. Its IUPAC name is [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
• PubChem CID: 157142942
• Molecular Formula: C137H134Cl3N21O11S
• Molecular Weight: 2389.14 g/mol
• Exact Mass: 2385.94
• IUPAC Name: [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
• SMILES: CC1(C)CN(S(C)(=O)=O)[C@H](C(=O)N2CCC(Nc3cc(-c4cccc(Cl)c4)cc4ccncc34)CC2)CO1.CN1CC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(Cl)nc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)C4CCN(C(=O)c5cccnc5)CC4)CC3)c3cnccc3c2)c1.O=C(C1CN(C(=O)C2CC2)C1)N1CCC(Nc2cc(-c3cccc(Cl)c3)cc3ccncc23)CC1
• InChI: InChI=1S/C33H31N5O3.C28H33ClN4O4S.C28H29ClN4O2.C27H22ClN5O.C21H19N3O/c34-20-23-3-1-4-25(17-23)28-18-26-6-12-36-22-30(26)31(19-28)41-29-9-15-38(16-10-29)32(39)24-7-13-37(14-8-24)33(40)27-5-2-11-35-21-27;1-28(2)18-33(38(3,35)36)26(17-37-28)27(34)32-11-8-23(9-12-32)31-25-15-21(19-5-4-6-22(29)14-19)13-20-7-10-30-16-24(20)25;29-23-3-1-2-19(13-23)21-12-20-6-9-30-15-25(20)26(14-21)31-24-7-10-32(11-8-24)28(35)22-16-33(17-22)27(34)18-4-5-18;28-26-5-4-21(16-31-26)27(34)33-10-7-23(8-11-33)32-25-14-22(13-20-6-9-30-17-24(20)25)19-3-1-2-18(12-19)15-29;1-24-12-16(13-24)14-25-21-9-19(8-18-5-6-23-11-20(18)21)17-4-2-3-15(7-17)10-22/h1-6,11-12,17-19,21-22,24,29H,7-10,13-16H2;4-7,10,13-16,23,26,31H,8-9,11-12,17-18H2,1-3H3;1-3,6,9,12-15,18,22,24,31H,4-5,7-8,10-11,16-17H2;1-6,9,12-14,16-17,23,32H,7-8,10-11H2;2-9,11,16H,12-14H2,1H3/t;26-;;;/m.0.../s1
• InChIKey: AKJSCMKBHMNDHV-QFCNAPSASA-N
• XLogP: 23.57
• TPSA: 387.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2389.14
LogP ≤ 5	23.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?

The IUPAC name of [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (CID 157142942) is [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.

What is the SMILES notation for [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?

The canonical SMILES for [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is CC1(C)CN(S(C)(=O)=O)[C@H](C(=O)N2CCC(Nc3cc(-c4cccc(Cl)c4)cc4ccncc34)CC2)CO1.CN1CC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(Cl)nc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)C4CCN(C(=O)c5cccnc5)CC4)CC3)c3cnccc3c2)c1.O=C(C1CN(C(=O)C2CC2)C1)N1CCC(Nc2cc(-c3cccc(Cl)c3)cc3ccncc23)CC1.

What is the InChIKey of [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?

The InChIKey is AKJSCMKBHMNDHV-QFCNAPSASA-N. The full InChI is InChI=1S/C33H31N5O3.C28H33ClN4O4S.C28H29ClN4O2.C27H22ClN5O.C21H19N3O/c34-20-23-3-1-4-25(17-23)28-18-26-6-12-36-22-30(26)31(19-28)41-29-9-15-38(16-10-29)32(39)24-7-13-37(14-8-24)33(40)27-5-2-11-35-21-27;1-28(2)18-33(38(3,35)36)26(17-37-28)27(34)32-11-8-23(9-12-32)31-25-15-21(19-5-4-6-22(29)14-19)13-20-7-10-30-16-24(20)25;29-23-3-1-2-19(13-23)21-12-20-6-9-30-15-25(20)26(14-21)31-24-7-10-32(11-8-24)28(35)22-16-33(17-22)27(34)18-4-5-18;28-26-5-4-21(16-31-26)27(34)33-10-7-23(8-11-33)32-25-14-22(13-20-6-9-30-17-24(20)25)19-3-1-2-18(12-19)15-29;1-24-12-16(13-24)14-25-21-9-19(8-18-5-6-23-11-20(18)21)17-4-2-3-15(7-17)10-22/h1-6,11-12,17-19,21-22,24,29H,7-10,13-16H2;4-7,10,13-16,23,26,31H,8-9,11-12,17-18H2,1-3H3;1-3,6,9,12-15,18,22,24,31H,4-5,7-8,10-11,16-17H2;1-6,9,12-14,16-17,23,32H,7-8,10-11H2;2-9,11,16H,12-14H2,1H3/t;26-;;;/m.0.../s1.

What are the key properties of [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?

[3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 2389.14 g/mol, XLogP of 23.57, 23 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 157142942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).