3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H44ClN7O5 — CID 171481216

About 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171481216) has the molecular formula C40H44ClN7O5 and a molecular weight of 738.29 g/mol. Its IUPAC name is 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171481216
• Molecular Formula: C40H44ClN7O5
• Molecular Weight: 738.29 g/mol
• Exact Mass: 737.31
• IUPAC Name: 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1c[nH]c2ncc(-c3cccc(N4CCN(C(=O)CCCCCCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4=O)c3)c(Cl)c12
• InChI: InChI=1S/C40H44ClN7O5/c1-2-25-21-43-38-36(25)37(41)29(22-44-38)26-10-8-11-27(20-26)47-19-18-46(24-35(47)51)34(50)14-6-4-3-5-7-17-42-31-13-9-12-28-30(31)23-48(40(28)53)32-15-16-33(49)45-39(32)52/h8-13,20-22,32,42H,2-7,14-19,23-24H2,1H3,(H,43,44)(H,45,49,52)
• InChIKey: RLEGVDKYEKMJCY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 147.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.29
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171481216) is 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c[nH]c2ncc(-c3cccc(N4CCN(C(=O)CCCCCCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4=O)c3)c(Cl)c12.

What is the InChIKey of 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RLEGVDKYEKMJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClN7O5/c1-2-25-21-43-38-36(25)37(41)29(22-44-38)26-10-8-11-27(20-26)47-19-18-46(24-35(47)51)34(50)14-6-4-3-5-7-17-42-31-13-9-12-28-30(31)23-48(40(28)53)32-15-16-33(49)45-39(32)52/h8-13,20-22,32,42H,2-7,14-19,23-24H2,1H3,(H,43,44)(H,45,49,52).

What are the key properties of 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 738.29 g/mol, XLogP of 5.83, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[8-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-8-oxooctyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171481216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).