4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride

C80H83ClN10O14S — CID 159884118

IUPAC4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride
SMILESC=C1CCC(N2C(=O)c3cccc(OCc4ccc(CO)cc4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(C(=O)N5CCN(C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(S(=O)(=O)N5CCN(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1.Cl
InChIInChI=1S/C31H32N4O5S.C27H30N4O4.C22H20N2O5.ClH/c1-22-10-15-28(30(36)32-22)35-20-27-26(31(35)37)8-5-9-29(27)40-21-23-11-13-25(14-12-23)41(38,39)34-18-16-33(17-19-34)24-6-3-2-4-7-24;1-18-6-11-23(25(32)28-18)31-16-22-21(27(31)34)4-3-5-24(22)35-17-19-7-9-20(10-8-19)26(33)30-14-12-29(2)13-15-30;1-13-5-10-17(20(26)23-13)24-21(27)16-3-2-4-18(19(16)22(24)28)29-12-15-8-6-14(11-25)7-9-15;/h2-9,11-14,28H,1,10,15-21H2,(H,32,36);3-5,7-10,23H,1,6,11-17H2,2H3,(H,28,32);2-4,6-9,17,25H,1,5,10-12H2,(H,23,26);1H
InChIKeyDAXHWHOOLUOACV-UHFFFAOYSA-N
MW1476.12 g/mol
LogP8.49
Rot. Bonds17

About 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride

4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride (PubChem CID 159884118) has the molecular formula C80H83ClN10O14S and a molecular weight of 1476.12 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride
PubChem CID159884118
Molecular FormulaC80H83ClN10O14S
Molecular Weight1476.12 g/mol
Exact Mass1474.55
IUPAC Name4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride
SMILESC=C1CCC(N2C(=O)c3cccc(OCc4ccc(CO)cc4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(C(=O)N5CCN(C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(S(=O)(=O)N5CCN(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1.Cl
InChIInChI=1S/C31H32N4O5S.C27H30N4O4.C22H20N2O5.ClH/c1-22-10-15-28(30(36)32-22)35-20-27-26(31(35)37)8-5-9-29(27)40-21-23-11-13-25(14-12-23)41(38,39)34-18-16-33(17-19-34)24-6-3-2-4-7-24;1-18-6-11-23(25(32)28-18)31-16-22-21(27(31)34)4-3-5-24(22)35-17-19-7-9-20(10-8-19)26(33)30-14-12-29(2)13-15-30;1-13-5-10-17(20(26)23-13)24-21(27)16-3-2-4-18(19(16)22(24)28)29-12-15-8-6-14(11-25)7-9-15;/h2-9,11-14,28H,1,10,15-21H2,(H,32,36);3-5,7-10,23H,1,6,11-17H2,2H3,(H,28,32);2-4,6-9,17,25H,1,5,10-12H2,(H,23,26);1H
InChIKeyDAXHWHOOLUOACV-UHFFFAOYSA-N
XLogP8.49
TPSA277.39 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.12
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride (CID 159884118) is 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride is C=C1CCC(N2C(=O)c3cccc(OCc4ccc(CO)cc4)c3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(C(=O)N5CCN(C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(S(=O)(=O)N5CCN(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1.Cl.
What is the InChIKey of 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride?
The InChIKey is DAXHWHOOLUOACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5S.C27H30N4O4.C22H20N2O5.ClH/c1-22-10-15-28(30(36)32-22)35-20-27-26(31(35)37)8-5-9-29(27)40-21-23-11-13-25(14-12-23)41(38,39)34-18-16-33(17-19-34)24-6-3-2-4-7-24;1-18-6-11-23(25(32)28-18)31-16-22-21(27(31)34)4-3-5-24(22)35-17-19-7-9-20(10-8-19)26(33)30-14-12-29(2)13-15-30;1-13-5-10-17(20(26)23-13)24-21(27)16-3-2-4-18(19(16)22(24)28)29-12-15-8-6-14(11-25)7-9-15;/h2-9,11-14,28H,1,10,15-21H2,(H,32,36);3-5,7-10,23H,1,6,11-17H2,2H3,(H,28,32);2-4,6-9,17,25H,1,5,10-12H2,(H,23,26);1H.
What are the key properties of 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride?
4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride has a molecular weight of 1476.12 g/mol, XLogP of 8.49, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 159884118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).