4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C26H31N3O5 — CID 118118406

IUPAC4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CO)c(OCCN(C)C)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H31N3O5/c1-17-7-10-22(25(31)27-17)29-14-21-20(26(29)32)5-4-6-23(21)34-16-18-8-9-19(15-30)24(13-18)33-12-11-28(2)3/h4-6,8-9,13,22,30H,1,7,10-12,14-16H2,2-3H3,(H,27,31)
InChIKeyFVFNWIZOYSGXAD-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.45
Rot. Bonds9

About 4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 118118406) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID118118406
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CO)c(OCCN(C)C)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H31N3O5/c1-17-7-10-22(25(31)27-17)29-14-21-20(26(29)32)5-4-6-23(21)34-16-18-8-9-19(15-30)24(13-18)33-12-11-28(2)3/h4-6,8-9,13,22,30H,1,7,10-12,14-16H2,2-3H3,(H,27,31)
InChIKeyFVFNWIZOYSGXAD-UHFFFAOYSA-N
XLogP2.45
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118525
4-[[4-[[(3R,5S)-3,5-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118354
4-[(2-chlorophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118498
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118353
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118591
2-[(3R)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 170035265
4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118537
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118461
4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118572
4-[[4-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118427
4-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118367
4-[[4-[(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118469

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 118118406) is 4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CO)c(OCCN(C)C)c4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is FVFNWIZOYSGXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17-7-10-22(25(31)27-17)29-14-21-20(26(29)32)5-4-6-23(21)34-16-18-8-9-19(15-30)24(13-18)33-12-11-28(2)3/h4-6,8-9,13,22,30H,1,7,10-12,14-16H2,2-3H3,(H,27,31).
What are the key properties of 4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 465.55 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(dimethylamino)ethoxy]-4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 118118406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).