benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol

C158H178FN31O13 — CID 167634996

About benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol

benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol (PubChem CID 167634996) has the molecular formula C158H178FN31O13 and a molecular weight of 2738.36 g/mol. Its IUPAC name is benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol.

Molecular Properties

• Compound Name: benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol
• PubChem CID: 167634996
• Molecular Formula: C158H178FN31O13
• Molecular Weight: 2738.36 g/mol
• Exact Mass: 2736.42
• IUPAC Name: benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol
• SMILES: CN(C)c1cccc2cnc(-n3ccc4cc(N5CCC(CCN6CCN(C(=O)OCc7ccccc7)CC6)CC5)ncc43)cc12.CN(C)c1cccc2cnc(-n3ccc4cc(N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ncc43)cc12.CN(C)c1cccc2cnc(-n3ccc4cc(N5CCC(CCN6CCNCC6)CC5)ncc43)cc12.CO.Nc1cccc2cnc(-n3ccc4cc(N5CCC(CCN6CCN(C(=O)OCc7ccccc7)CC6)CC5)ncc43)cc12.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)C1
• InChI: InChI=1S/C42H45N9O4.C37H43N7O2.C35H39N7O2.C29H37N7.C14H10FNO4.CH4O/c1-46(2)34-5-3-4-29-25-43-38(24-32(29)34)50-17-13-28-22-37(44-26-36(28)50)49-15-11-27(12-16-49)10-14-47-18-20-48(21-19-47)30-6-7-31-33(23-30)42(55)51(41(31)54)35-8-9-39(52)45-40(35)53;1-40(2)33-10-6-9-31-25-38-36(24-32(31)33)44-18-14-30-23-35(39-26-34(30)44)42-16-12-28(13-17-42)11-15-41-19-21-43(22-20-41)37(45)46-27-29-7-4-3-5-8-29;36-31-8-4-7-29-23-37-34(22-30(29)31)42-16-12-28-21-33(38-24-32(28)42)40-14-10-26(11-15-40)9-13-39-17-19-41(20-18-39)35(43)44-25-27-5-2-1-3-6-27;1-33(2)26-5-3-4-24-20-31-29(19-25(24)26)36-15-9-23-18-28(32-21-27(23)36)35-13-7-22(8-14-35)6-12-34-16-10-30-11-17-34;15-7-1-3-9-10(5-7)14(20)16(13(9)19)11-4-2-8(17)6-12(11)18;1-2/h3-7,13,17,22-27,35H,8-12,14-16,18-21H2,1-2H3,(H,45,52,53);3-10,14,18,23-26,28H,11-13,15-17,19-22,27H2,1-2H3;1-8,12,16,21-24,26H,9-11,13-15,17-20,25,36H2;3-5,9,15,18-22,30H,6-8,10-14,16-17H2,1-2H3;1,3,5,11H,2,4,6H2;2H,1H3
• InChIKey: OIRXCDQECDAMMI-UHFFFAOYSA-N
• XLogP: 21.26
• TPSA: 434.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2738.36
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol?

The IUPAC name of benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol (CID 167634996) is benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol.

What is the SMILES notation for benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol?

The canonical SMILES for benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol is CN(C)c1cccc2cnc(-n3ccc4cc(N5CCC(CCN6CCN(C(=O)OCc7ccccc7)CC6)CC5)ncc43)cc12.CN(C)c1cccc2cnc(-n3ccc4cc(N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)ncc43)cc12.CN(C)c1cccc2cnc(-n3ccc4cc(N5CCC(CCN6CCNCC6)CC5)ncc43)cc12.CO.Nc1cccc2cnc(-n3ccc4cc(N5CCC(CCN6CCN(C(=O)OCc7ccccc7)CC6)CC5)ncc43)cc12.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)C1.

What is the InChIKey of benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol?

The InChIKey is OIRXCDQECDAMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N9O4.C37H43N7O2.C35H39N7O2.C29H37N7.C14H10FNO4.CH4O/c1-46(2)34-5-3-4-29-25-43-38(24-32(29)34)50-17-13-28-22-37(44-26-36(28)50)49-15-11-27(12-16-49)10-14-47-18-20-48(21-19-47)30-6-7-31-33(23-30)42(55)51(41(31)54)35-8-9-39(52)45-40(35)53;1-40(2)33-10-6-9-31-25-38-36(24-32(31)33)44-18-14-30-23-35(39-26-34(30)44)42-16-12-28(13-17-42)11-15-41-19-21-43(22-20-41)37(45)46-27-29-7-4-3-5-8-29;36-31-8-4-7-29-23-37-34(22-30(29)31)42-16-12-28-21-33(38-24-32(28)42)40-14-10-26(11-15-40)9-13-39-17-19-41(20-18-39)35(43)44-25-27-5-2-1-3-6-27;1-33(2)26-5-3-4-24-20-31-29(19-25(24)26)36-15-9-23-18-28(32-21-27(23)36)35-13-7-22(8-14-35)6-12-34-16-10-30-11-17-34;15-7-1-3-9-10(5-7)14(20)16(13(9)19)11-4-2-8(17)6-12(11)18;1-2/h3-7,13,17,22-27,35H,8-12,14-16,18-21H2,1-2H3,(H,45,52,53);3-10,14,18,23-26,28H,11-13,15-17,19-22,27H2,1-2H3;1-8,12,16,21-24,26H,9-11,13-15,17-20,25,36H2;3-5,9,15,18-22,30H,6-8,10-14,16-17H2,1-2H3;1,3,5,11H,2,4,6H2;2H,1H3.

What are the key properties of benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol?

benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol has a molecular weight of 2738.36 g/mol, XLogP of 21.26, 30 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[1-[1-(5-aminoisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;5-[4-[2-[1-[1-[5-(dimethylamino)isoquinolin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;N,N-dimethyl-3-[5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pyrrolo[2,3-c]pyridin-1-yl]isoquinolin-5-amine;2-(2,4-dioxocyclohexyl)-5-fluoroisoindole-1,3-dione;methanol is sourced from PubChem (CID 167634996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).