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

C23H27ClN2O3 — CID 11235362

IUPAC6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H27ClN2O3/c1-16-7-9-25(10-8-16)11-12-29-22-14-19(5-6-21(22)28-2)26-15-17-3-4-18(24)13-20(17)23(26)27/h3-6,13-14,16H,7-12,15H2,1-2H3
InChIKeyBHWFOLYNSFBBTA-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.62
Rot. Bonds6

About 6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (PubChem CID 11235362) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
PubChem CID11235362
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H27ClN2O3/c1-16-7-9-25(10-8-16)11-12-29-22-14-19(5-6-21(22)28-2)26-15-17-3-4-18(24)13-20(17)23(26)27/h3-6,13-14,16H,7-12,15H2,1-2H3
InChIKeyBHWFOLYNSFBBTA-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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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
4-(3-fluorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 24887290
3-(3,4-Dichloro-phenyl)-1 (4methoxy-3-(2-piperidin-1-yl-ethoxy)-phenyl]-1,5-dihydro-pyrrol-2-one
CID 24887518
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one
CID 24888184
5-Chloro-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione
CID 25271532
(3-chloro-4-fluorophenyl)-[4-[[2-(2,3-dihydro-1H-indol-4-yloxy)ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 132257058
(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
7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
CID 11236301

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (CID 11235362) is 6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is COc1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The InChIKey is BHWFOLYNSFBBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-16-7-9-25(10-8-16)11-12-29-22-14-19(5-6-21(22)28-2)26-15-17-3-4-18(24)13-20(17)23(26)27/h3-6,13-14,16H,7-12,15H2,1-2H3.
What are the key properties of 6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
6-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 6-chloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 11235362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).