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

C29H34N4O5S — CID 118118572

IUPAC4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)C6CC6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C29H34N4O5S/c1-20-5-12-26(28(34)30-20)33-18-25-24(29(33)35)3-2-4-27(25)38-19-22-8-6-21(7-9-22)17-31-13-15-32(16-14-31)39(36,37)23-10-11-23/h2-4,6-9,23,26H,1,5,10-19H2,(H,30,34)
InChIKeyPRQMTNOJGNSOOG-UHFFFAOYSA-N
MW550.68 g/mol
LogP2.62
Rot. Bonds8

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

4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 118118572) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is 4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID118118572
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC Name4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)C6CC6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C29H34N4O5S/c1-20-5-12-26(28(34)30-20)33-18-25-24(29(33)35)3-2-4-27(25)38-19-22-8-6-21(7-9-22)17-31-13-15-32(16-14-31)39(36,37)23-10-11-23/h2-4,6-9,23,26H,1,5,10-19H2,(H,30,34)
InChIKeyPRQMTNOJGNSOOG-UHFFFAOYSA-N
XLogP2.62
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[7-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67336136
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-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118591
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-[(2,2-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118427
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-methylimidazol-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118353
(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334664
4-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118367

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 118118572) is 4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)C6CC6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is PRQMTNOJGNSOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-20-5-12-26(28(34)30-20)33-18-25-24(29(33)35)3-2-4-27(25)38-19-22-8-6-21(7-9-22)17-31-13-15-32(16-14-31)39(36,37)23-10-11-23/h2-4,6-9,23,26H,1,5,10-19H2,(H,30,34).
What are the key properties of 4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 550.68 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 118118572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).