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

C24H30N2O3 — CID 11292350

IUPAC2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cccc(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C24H30N2O3/c1-17-9-11-25(12-10-17)13-14-29-22-15-20(7-8-21(22)28-3)26-16-19-6-4-5-18(2)23(19)24(26)27/h4-8,15,17H,9-14,16H2,1-3H3
InChIKeyWUJDPKNBJZMFGI-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.27
Rot. Bonds6

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

2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one (PubChem CID 11292350) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one
PubChem CID11292350
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cccc(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C24H30N2O3/c1-17-9-11-25(12-10-17)13-14-29-22-15-20(7-8-21(22)28-3)26-16-19-6-4-5-18(2)23(19)24(26)27/h4-8,15,17H,9-14,16H2,1-3H3
InChIKeyWUJDPKNBJZMFGI-UHFFFAOYSA-N
XLogP4.27
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one (CID 11292350) is 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one is COc1ccc(N2Cc3cccc(C)c3C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one?
The InChIKey is WUJDPKNBJZMFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-17-9-11-25(12-10-17)13-14-29-22-15-20(7-8-21(22)28-3)26-16-19-6-4-5-18(2)23(19)24(26)27/h4-8,15,17H,9-14,16H2,1-3H3.
What are the key properties of 2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one?
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-methyl-3H-isoindol-1-one has a molecular weight of 394.52 g/mol, XLogP of 4.27, 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]-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 11292350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).