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

C26H26N4O3 — CID 118118353

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C)c5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H26N4O3/c1-17-6-11-23(25(31)28-17)30-14-22-21(26(30)32)4-3-5-24(22)33-15-20-9-7-19(8-10-20)13-29-12-18(2)27-16-29/h3-5,7-10,12,16,23H,1,6,11,13-15H2,2H3,(H,28,31)
InChIKeyIGHLUTIGTDZSJQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.57
Rot. Bonds6

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

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 118118353) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID118118353
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C)c5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H26N4O3/c1-17-6-11-23(25(31)28-17)30-14-22-21(26(30)32)4-3-5-24(22)33-15-20-9-7-19(8-10-20)13-29-12-18(2)27-16-29/h3-5,7-10,12,16,23H,1,6,11,13-15H2,2H3,(H,28,31)
InChIKeyIGHLUTIGTDZSJQ-UHFFFAOYSA-N
XLogP3.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118367
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
3-[3-oxo-7-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335136
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
4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118572
4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118537
4-(1,3-benzoxazol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118525
4-[(2-chlorophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118498

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 118118353) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C)c5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is IGHLUTIGTDZSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-6-11-23(25(31)28-17)30-14-22-21(26(30)32)4-3-5-24(22)33-15-20-9-7-19(8-10-20)13-29-12-18(2)27-16-29/h3-5,7-10,12,16,23H,1,6,11,13-15H2,2H3,(H,28,31).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 442.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 118118353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).