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

C23H28BrClN2O3 — CID 11237289

IUPAC7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride
SMILESCOc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1.Cl
InChIInChI=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
InChIKeyPMZLUXYEJHXXDP-UHFFFAOYSA-N
MW495.85 g/mol
LogP5.15
Rot. Bonds6

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 Name7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride
PubChem CID11237289
Molecular FormulaC23H28BrClN2O3
Molecular Weight495.85 g/mol
Exact Mass494.10
IUPAC Name7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride
SMILESCOc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1.Cl
InChIInChI=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
InChIKeyPMZLUXYEJHXXDP-UHFFFAOYSA-N
XLogP5.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.85
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).