2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one

C28H33N3O3 — CID 118118591

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5C)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H33N3O3/c1-19-9-14-25(27(32)29-19)31-17-24-23(28(31)33)7-5-8-26(24)34-18-22-12-10-21(11-13-22)16-30-15-4-3-6-20(30)2/h5,7-8,10-13,20,25H,1,3-4,6,9,14-18H2,2H3,(H,29,32)
InChIKeyITTRURZCXBHQRF-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.39
Rot. Bonds6

About 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 118118591) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID118118591
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5C)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H33N3O3/c1-19-9-14-25(27(32)29-19)31-17-24-23(28(31)33)7-5-8-26(24)34-18-22-12-10-21(11-13-22)16-30-15-4-3-6-20(30)2/h5,7-8,10-13,20,25H,1,3-4,6,9,14-18H2,2H3,(H,29,32)
InChIKeyITTRURZCXBHQRF-UHFFFAOYSA-N
XLogP4.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118427
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
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118353
4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118537
4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118572
4-[(2-chlorophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118498
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
3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335013
4-[[4-[[6-deuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one
CID 160611064

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 118118591) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5C)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is ITTRURZCXBHQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19-9-14-25(27(32)29-19)31-17-24-23(28(31)33)7-5-8-26(24)34-18-22-12-10-21(11-13-22)16-30-15-4-3-6-20(30)2/h5,7-8,10-13,20,25H,1,3-4,6,9,14-18H2,2H3,(H,29,32).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 459.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 118118591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).