tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

C85H88N16O10 — CID 167554592

About tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 167554592) has the molecular formula C85H88N16O10 and a molecular weight of 1493.74 g/mol. Its IUPAC name is tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 167554592
• Molecular Formula: C85H88N16O10
• Molecular Weight: 1493.74 g/mol
• Exact Mass: 1492.69
• IUPAC Name: tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(N4CCC(CCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)cc21.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H48N8O6.C40H40N8O4/c1-45(2,3)59-44(58)52-36-12-16-46-27-35(36)32-7-4-29(24-38(32)52)30-5-10-39(47-26-30)51-18-14-28(15-19-51)13-17-49-20-22-50(23-21-49)31-6-8-33-34(25-31)43(57)53(42(33)56)37-9-11-40(54)48-41(37)55;49-37-8-6-35(38(50)44-37)48-39(51)30-5-3-28(22-31(30)40(48)52)46-19-17-45(18-20-46)14-10-25-11-15-47(16-12-25)36-7-2-27(23-42-36)26-1-4-29-32-24-41-13-9-33(32)43-34(29)21-26/h4-8,10,12,16,24-28,37H,9,11,13-15,17-23H2,1-3H3,(H,48,54,55);1-5,7,9,13,21-25,35,43H,6,8,10-12,14-20H2,(H,44,49,50)
• InChIKey: CVPDSIVGRZPEPZ-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 285.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.74
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 167554592) is tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(N4CCC(CCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nc3)cc21.O=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CCN(c6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is CVPDSIVGRZPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N8O6.C40H40N8O4/c1-45(2,3)59-44(58)52-36-12-16-46-27-35(36)32-7-4-29(24-38(32)52)30-5-10-39(47-26-30)51-18-14-28(15-19-51)13-17-49-20-22-50(23-21-49)31-6-8-33-34(25-31)43(57)53(42(33)56)37-9-11-40(54)48-41(37)55;49-37-8-6-35(38(50)44-37)48-39(51)30-5-3-28(22-31(30)40(48)52)46-19-17-45(18-20-46)14-10-25-11-15-47(16-12-25)36-7-2-27(23-42-36)26-1-4-29-32-24-41-13-9-33(32)43-34(29)21-26/h4-8,10,12,16,24-28,37H,9,11,13-15,17-23H2,1-3H3,(H,48,54,55);1-5,7,9,13,21-25,35,43H,6,8,10-12,14-20H2,(H,44,49,50).

What are the key properties of tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 1493.74 g/mol, XLogP of 10.47, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167554592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).