7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one

C22H25ClN2O3 — CID 11463745

IUPAC7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C22H25ClN2O3/c1-27-19-9-8-17(14-20(19)28-13-12-24-10-3-2-4-11-24)25-15-16-6-5-7-18(23)21(16)22(25)26/h5-9,14H,2-4,10-13,15H2,1H3
InChIKeyPJXFMOJRGXCYJL-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.37
Rot. Bonds6

About 7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one

7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one (PubChem CID 11463745) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one
PubChem CID11463745
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C22H25ClN2O3/c1-27-19-9-8-17(14-20(19)28-13-12-24-10-3-2-4-11-24)25-15-16-6-5-7-18(23)21(16)22(25)26/h5-9,14H,2-4,10-13,15H2,1H3
InChIKeyPJXFMOJRGXCYJL-UHFFFAOYSA-N
XLogP4.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11237290
5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 11305844
6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11419526
3-(3,4-Dichloro-phenyl)-1 (4methoxy-3-(2-piperidin-1-yl-ethoxy)-phenyl]-1,5-dihydro-pyrrol-2-one
CID 24887518
(E)-3-(2-chlorophenyl)-1-[5-methoxy-6-(2-piperidin-1-ylethoxy)-2,3-dihydroindol-1-yl]prop-2-en-1-one
CID 9869628
2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one
CID 9799300
4-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one
CID 11225281
6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11235362
7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11236301
5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11282335
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one
CID 11292350
5,7-dichloro-2-[4-methoxy-3-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11328372

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one (CID 11463745) is 7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one is COc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1OCCN1CCCCC1.
What is the InChIKey of 7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one?
The InChIKey is PJXFMOJRGXCYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-27-19-9-8-17(14-20(19)28-13-12-24-10-3-2-4-11-24)25-15-16-6-5-7-18(23)21(16)22(25)26/h5-9,14H,2-4,10-13,15H2,1H3.
What are the key properties of 7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one?
7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one has a molecular weight of 400.91 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 11463745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).