4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H45N7O7 — CID 172872808

About 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 172872808) has the molecular formula C44H45N7O7 and a molecular weight of 783.89 g/mol. Its IUPAC name is 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 172872808
• Molecular Formula: C44H45N7O7
• Molecular Weight: 783.89 g/mol
• Exact Mass: 783.34
• IUPAC Name: 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)cc23)cc1OC
• InChI: InChI=1S/C44H45N7O7/c1-57-36-16-12-28(24-37(36)58-2)33-26-47-41-32(33)23-29(25-46-41)27-10-13-30(14-11-27)49-19-21-50(22-20-49)39(53)9-4-3-5-18-45-34-8-6-7-31-40(34)44(56)51(43(31)55)35-15-17-38(52)48-42(35)54/h6-8,10-14,16,23-26,35,45H,3-5,9,15,17-22H2,1-2H3,(H,46,47)(H,48,52,54)
• InChIKey: BJGDGFUAJVQRMP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 166.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.89
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 172872808) is 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)cc23)cc1OC.

What is the InChIKey of 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BJGDGFUAJVQRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N7O7/c1-57-36-16-12-28(24-37(36)58-2)33-26-47-41-32(33)23-29(25-46-41)27-10-13-30(14-11-27)49-19-21-50(22-20-49)39(53)9-4-3-5-18-45-34-8-6-7-31-40(34)44(56)51(43(31)55)35-15-17-38(52)48-42(35)54/h6-8,10-14,16,23-26,35,45H,3-5,9,15,17-22H2,1-2H3,(H,46,47)(H,48,52,54).

What are the key properties of 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 783.89 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 172872808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).