6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one

C136H158Cl7N17O21 — CID 157133341

About 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one

6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one (PubChem CID 157133341) has the molecular formula C136H158Cl7N17O21 and a molecular weight of 2615.03 g/mol. Its IUPAC name is 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
• PubChem CID: 157133341
• Molecular Formula: C136H158Cl7N17O21
• Molecular Weight: 2615.03 g/mol
• Exact Mass: 2609.96
• IUPAC Name: 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
• SMILES: CC(C)C(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CC(C)C(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CC1(C(=O)N2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)CC1.CCC[C@H](C)C(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CN(C)CC(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.Cc1ccc(C[C@H](N)C(=O)N2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.O=C([C@@H]1CCCN1)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
• InChI: InChI=1S/C24H26ClN3O3.C20H25ClN2O3.C19H22ClN3O3.C19H21ClN2O3.C18H22ClN3O3.2C18H21ClN2O3/c1-15-2-4-16(5-3-15)12-21(26)24(30)28-10-7-18(8-11-28)31-22-13-17-6-9-27-23(29)19(17)14-20(22)25;1-3-4-13(2)20(25)23-9-6-15(7-10-23)26-18-11-14-5-8-22-19(24)16(14)12-17(18)21;20-15-11-14-12(3-7-22-18(14)24)10-17(15)26-13-4-8-23(9-5-13)19(25)16-2-1-6-21-16;1-19(5-6-19)18(24)22-8-3-13(4-9-22)25-16-10-12-2-7-21-17(23)14(12)11-15(16)20;1-21(2)11-17(23)22-7-4-13(5-8-22)25-16-9-12-3-6-20-18(24)14(12)10-15(16)19;2*1-11(2)18(23)21-7-4-13(5-8-21)24-16-9-12-3-6-20-17(22)14(12)10-15(16)19/h2-6,9,13-14,18,21H,7-8,10-12,26H2,1H3,(H,27,29);5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3,(H,22,24);3,7,10-11,13,16,21H,1-2,4-6,8-9H2,(H,22,24);2,7,10-11,13H,3-6,8-9H2,1H3,(H,21,23);3,6,9-10,13H,4-5,7-8,11H2,1-2H3,(H,20,24);2*3,6,9-11,13H,4-5,7-8H2,1-2H3,(H,20,22)/t21-;13-;16-;;;;/m000..../s1
• InChIKey: AJIFYADVQQGRFQ-GQZNYJCGSA-N
• XLogP: 21.60
• TPSA: 478.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2615.03
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?

The IUPAC name of 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one (CID 157133341) is 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?

The canonical SMILES for 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one is CC(C)C(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CC(C)C(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CC1(C(=O)N2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)CC1.CCC[C@H](C)C(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CN(C)CC(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.Cc1ccc(C[C@H](N)C(=O)N2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.O=C([C@@H]1CCCN1)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.

What is the InChIKey of 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?

The InChIKey is AJIFYADVQQGRFQ-GQZNYJCGSA-N. The full InChI is InChI=1S/C24H26ClN3O3.C20H25ClN2O3.C19H22ClN3O3.C19H21ClN2O3.C18H22ClN3O3.2C18H21ClN2O3/c1-15-2-4-16(5-3-15)12-21(26)24(30)28-10-7-18(8-11-28)31-22-13-17-6-9-27-23(29)19(17)14-20(22)25;1-3-4-13(2)20(25)23-9-6-15(7-10-23)26-18-11-14-5-8-22-19(24)16(14)12-17(18)21;20-15-11-14-12(3-7-22-18(14)24)10-17(15)26-13-4-8-23(9-5-13)19(25)16-2-1-6-21-16;1-19(5-6-19)18(24)22-8-3-13(4-9-22)25-16-10-12-2-7-21-17(23)14(12)11-15(16)20;1-21(2)11-17(23)22-7-4-13(5-8-22)25-16-9-12-3-6-20-18(24)14(12)10-15(16)19;2*1-11(2)18(23)21-7-4-13(5-8-21)24-16-9-12-3-6-20-17(22)14(12)10-15(16)19/h2-6,9,13-14,18,21H,7-8,10-12,26H2,1H3,(H,27,29);5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3,(H,22,24);3,7,10-11,13,16,21H,1-2,4-6,8-9H2,(H,22,24);2,7,10-11,13H,3-6,8-9H2,1H3,(H,21,23);3,6,9-10,13H,4-5,7-8,11H2,1-2H3,(H,20,24);2*3,6,9-11,13H,4-5,7-8H2,1-2H3,(H,20,22)/t21-;13-;16-;;;;/m000..../s1.

What are the key properties of 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?

6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 2615.03 g/mol, XLogP of 21.60, 26 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 157133341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).