N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C71H88N12O6S3 — CID 158124651

About N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine

N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 158124651) has the molecular formula C71H88N12O6S3 and a molecular weight of 1301.76 g/mol. Its IUPAC name is N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine
• PubChem CID: 158124651
• Molecular Formula: C71H88N12O6S3
• Molecular Weight: 1301.76 g/mol
• Exact Mass: 1300.61
• IUPAC Name: N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine
• SMILES: CCCCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C)c3)cc3ccncc23)CC1.CCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C)nc(C)c3)cc3ccncc23)CC1.CCCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C)c3)cc3ccncc23)CC1
• InChI: InChI=1S/2C24H30N4O2S.C23H28N4O2S/c1-4-11-31(29,30)28-9-6-22(7-10-28)27-24-15-21(14-19-5-8-25-16-23(19)24)20-12-17(2)26-18(3)13-20;1-3-4-13-31(29,30)28-11-7-22(8-12-28)27-24-16-21(19-6-10-26-18(2)14-19)15-20-5-9-25-17-23(20)24;1-3-12-30(28,29)27-10-6-21(7-11-27)26-23-15-20(18-5-9-25-17(2)13-18)14-19-4-8-24-16-22(19)23/h5,8,12-16,22,27H,4,6-7,9-11H2,1-3H3;5-6,9-10,14-17,22,27H,3-4,7-8,11-13H2,1-2H3;4-5,8-9,13-16,21,26H,3,6-7,10-12H2,1-2H3
• InChIKey: FSABNDJQYSMNJG-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 225.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.76
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine?

The IUPAC name of N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 158124651) is N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

What is the SMILES notation for N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine?

The canonical SMILES for N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCCCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C)c3)cc3ccncc23)CC1.CCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(C)nc(C)c3)cc3ccncc23)CC1.CCCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C)c3)cc3ccncc23)CC1.

What is the InChIKey of N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine?

The InChIKey is FSABNDJQYSMNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H30N4O2S.C23H28N4O2S/c1-4-11-31(29,30)28-9-6-22(7-10-28)27-24-15-21(14-19-5-8-25-16-23(19)24)20-12-17(2)26-18(3)13-20;1-3-4-13-31(29,30)28-11-7-22(8-12-28)27-24-16-21(19-6-10-26-18(2)14-19)15-20-5-9-25-17-23(20)24;1-3-12-30(28,29)27-10-6-21(7-11-27)26-23-15-20(18-5-9-25-17(2)13-18)14-19-4-8-24-16-22(19)23/h5,8,12-16,22,27H,4,6-7,9-11H2,1-3H3;5-6,9-10,14-17,22,27H,3-4,7-8,11-13H2,1-2H3;4-5,8-9,13-16,21,26H,3,6-7,10-12H2,1-2H3.

What are the key properties of N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine?

N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 1301.76 g/mol, XLogP of 13.36, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-butylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;6-(2,6-dimethyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(2-methyl-4-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 158124651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).