5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

C23H27ClN2O3 — CID 11750342

IUPAC5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H27ClN2O3/c1-16-7-9-25(10-8-16)11-12-29-22-14-19(4-6-21(22)28-2)26-15-17-13-18(24)3-5-20(17)23(26)27/h3-6,13-14,16H,7-12,15H2,1-2H3
InChIKeyLLWKDZOJBDXOOK-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.62
Rot. Bonds6

About 5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (PubChem CID 11750342) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
PubChem CID11750342
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H27ClN2O3/c1-16-7-9-25(10-8-16)11-12-29-22-14-19(4-6-21(22)28-2)26-15-17-13-18(24)3-5-20(17)23(26)27/h3-6,13-14,16H,7-12,15H2,1-2H3
InChIKeyLLWKDZOJBDXOOK-UHFFFAOYSA-N
XLogP4.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (CID 11750342) is 5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is COc1ccc(N2Cc3cc(Cl)ccc3C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The InChIKey is LLWKDZOJBDXOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-16-7-9-25(10-8-16)11-12-29-22-14-19(4-6-21(22)28-2)26-15-17-13-18(24)3-5-20(17)23(26)27/h3-6,13-14,16H,7-12,15H2,1-2H3.
What are the key properties of 5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one has a molecular weight of 414.93 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 11750342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).