2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one

C25H30N4O4 — CID 118118342

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4cc(CN5CCC(C)CC5)no4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H30N4O4/c1-16-8-10-28(11-9-16)13-18-12-19(33-27-18)15-32-23-5-3-4-20-21(23)14-29(25(20)31)22-7-6-17(2)26-24(22)30/h3-5,12,16,22H,2,6-11,13-15H2,1H3,(H,26,30)
InChIKeyAJECBWJWTMLJHK-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.23
Rot. Bonds6

About 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one (PubChem CID 118118342) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one
PubChem CID118118342
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4cc(CN5CCC(C)CC5)no4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H30N4O4/c1-16-8-10-28(11-9-16)13-18-12-19(33-27-18)15-32-23-5-3-4-20-21(23)14-29(25(20)31)22-7-6-17(2)26-24(22)30/h3-5,12,16,22H,2,6-11,13-15H2,1H3,(H,26,30)
InChIKeyAJECBWJWTMLJHK-UHFFFAOYSA-N
XLogP3.23
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one
CID 118118366
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118461
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-(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-[[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-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118591
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
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118353
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-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118427

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one (CID 118118342) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4cc(CN5CCC(C)CC5)no4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one?
The InChIKey is AJECBWJWTMLJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16-8-10-28(11-9-16)13-18-12-19(33-27-18)15-32-23-5-3-4-20-21(23)14-29(25(20)31)22-7-6-17(2)26-24(22)30/h3-5,12,16,22H,2,6-11,13-15H2,1H3,(H,26,30).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one has a molecular weight of 450.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 118118342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).