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

C38H39ClN6O6 — CID 171481260

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

3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171481260) has the molecular formula C38H39ClN6O6 and a molecular weight of 711.22 g/mol. Its IUPAC name is 3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171481260
• Molecular Formula: C38H39ClN6O6
• Molecular Weight: 711.22 g/mol
• Exact Mass: 710.26
• IUPAC Name: 3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1c[nH]c2ncc(-c3cccc(N4CCN(C(=O)CCCCCOc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4=O)c3)c(Cl)c12
• InChI: InChI=1S/C38H39ClN6O6/c1-2-23-19-40-36-34(23)35(39)27(20-41-36)24-8-6-9-25(18-24)44-16-15-43(22-33(44)48)32(47)12-4-3-5-17-51-30-11-7-10-26-28(30)21-45(38(26)50)29-13-14-31(46)42-37(29)49/h6-11,18-20,29H,2-5,12-17,21-22H2,1H3,(H,40,41)(H,42,46,49)
• InChIKey: PAFDVFIKEHRBAB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 145.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.22
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
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-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171481260) is 3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c[nH]c2ncc(-c3cccc(N4CCN(C(=O)CCCCCOc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4=O)c3)c(Cl)c12.

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

The InChIKey is PAFDVFIKEHRBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN6O6/c1-2-23-19-40-36-34(23)35(39)27(20-41-36)24-8-6-9-25(18-24)44-16-15-43(22-33(44)48)32(47)12-4-3-5-17-51-30-11-7-10-26-28(30)21-45(38(26)50)29-13-14-31(46)42-37(29)49/h6-11,18-20,29H,2-5,12-17,21-22H2,1H3,(H,40,41)(H,42,46,49).

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

3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 711.22 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-[4-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-oxopiperazin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171481260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).