7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride

C23H28BrClN2O3 — CID 11237289

About 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride

7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 11237289) has the molecular formula C23H28BrClN2O3 and a molecular weight of 495.85 g/mol. Its IUPAC name is 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

• Compound Name: 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride
• PubChem CID: 11237289
• Molecular Formula: C23H28BrClN2O3
• Molecular Weight: 495.85 g/mol
• Exact Mass: 494.10
• IUPAC Name: 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride
• SMILES: COc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1.Cl
• InChI: InChI=1S/C23H27BrN2O3.ClH/c1-16-8-10-25(11-9-16)12-13-29-21-14-18(6-7-20(21)28-2)26-15-17-4-3-5-19(24)22(17)23(26)27;/h3-7,14,16H,8-13,15H2,1-2H3;1H
• InChIKey: PMZLUXYEJHXXDP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.85
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride?

The IUPAC name of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride (CID 11237289) is 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride.

What is the SMILES notation for 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride?

The canonical SMILES for 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride is COc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1.Cl.

What is the InChIKey of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride?

The InChIKey is PMZLUXYEJHXXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3.ClH/c1-16-8-10-25(11-9-16)12-13-29-21-14-18(6-7-20(21)28-2)26-15-17-4-3-5-19(24)22(17)23(26)27;/h3-7,14,16H,8-13,15H2,1-2H3;1H.

What are the key properties of 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride?

7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 495.85 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 11237289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).