2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one

C25H32N2O3 — CID 11750162

IUPAC2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cc(C)cc(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C25H32N2O3/c1-17-7-9-26(10-8-17)11-12-30-23-15-21(5-6-22(23)29-4)27-16-20-14-18(2)13-19(3)24(20)25(27)28/h5-6,13-15,17H,7-12,16H2,1-4H3
InChIKeyCWYLHTHVLKCZIJ-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one

2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one (PubChem CID 11750162) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one
PubChem CID11750162
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cc(C)cc(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C25H32N2O3/c1-17-7-9-26(10-8-17)11-12-30-23-15-21(5-6-22(23)29-4)27-16-20-14-18(2)13-19(3)24(20)25(27)28/h5-6,13-15,17H,7-12,16H2,1-4H3
InChIKeyCWYLHTHVLKCZIJ-UHFFFAOYSA-N
XLogP4.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one with MolForge

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Related Compounds

SB-568849
CID 10300618
2-[4-[4-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 10047814
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
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one
CID 24888184
2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one
CID 25267014
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 10793720
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethylbenzamide
CID 1088351
N-(3,4-dimethoxyphenyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 3236167
N-1,3-benzodioxol-5-yl-3-oxo-2-propylisoindoline-4-carboxamide
CID 3244572

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one (CID 11750162) is 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one is COc1ccc(N2Cc3cc(C)cc(C)c3C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one?
The InChIKey is CWYLHTHVLKCZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-17-7-9-26(10-8-17)11-12-30-23-15-21(5-6-22(23)29-4)27-16-20-14-18(2)13-19(3)24(20)25(27)28/h5-6,13-15,17H,7-12,16H2,1-4H3.
What are the key properties of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one?
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one has a molecular weight of 408.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-5,7-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 11750162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).