4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione

C70H56N8O14 — CID 159430125

IUPAC4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(OCc4ccc5c(c4)OCO5)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCc4ccc5ccccc5n4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCc4cnc5ccccc5c4)c3C2=O)C(=O)N1
InChIInChI=1S/2C24H19N3O4.C22H18N2O6/c1-14-9-12-19(22(28)25-14)27-23(29)17-6-4-8-20(21(17)24(27)30)31-13-16-11-10-15-5-2-3-7-18(15)26-16;1-14-9-10-19(22(28)26-14)27-23(29)17-6-4-8-20(21(17)24(27)30)31-13-15-11-16-5-2-3-7-18(16)25-12-15;1-12-5-7-15(20(25)23-12)24-21(26)14-3-2-4-17(19(14)22(24)27)28-10-13-6-8-16-18(9-13)30-11-29-16/h2-8,10-11,19H,1,9,12-13H2,(H,25,28);2-8,11-12,19H,1,9-10,13H2,(H,26,28);2-4,6,8-9,15H,1,5,7,10-11H2,(H,23,25)
InChIKeyLQWLPFUHXWWKCO-UHFFFAOYSA-N
MW1233.26 g/mol
LogP8.79
Rot. Bonds12

About 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione

4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione (PubChem CID 159430125) has the molecular formula C70H56N8O14 and a molecular weight of 1233.26 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione
PubChem CID159430125
Molecular FormulaC70H56N8O14
Molecular Weight1233.26 g/mol
Exact Mass1232.39
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(OCc4ccc5c(c4)OCO5)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCc4ccc5ccccc5n4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCc4cnc5ccccc5c4)c3C2=O)C(=O)N1
InChIInChI=1S/2C24H19N3O4.C22H18N2O6/c1-14-9-12-19(22(28)25-14)27-23(29)17-6-4-8-20(21(17)24(27)30)31-13-16-11-10-15-5-2-3-7-18(15)26-16;1-14-9-10-19(22(28)26-14)27-23(29)17-6-4-8-20(21(17)24(27)30)31-13-15-11-16-5-2-3-7-18(16)25-12-15;1-12-5-7-15(20(25)23-12)24-21(26)14-3-2-4-17(19(14)22(24)27)28-10-13-6-8-16-18(9-13)30-11-29-16/h2-8,10-11,19H,1,9,12-13H2,(H,25,28);2-8,11-12,19H,1,9-10,13H2,(H,26,28);2-4,6,8-9,15H,1,5,7,10-11H2,(H,23,25)
InChIKeyLQWLPFUHXWWKCO-UHFFFAOYSA-N
XLogP8.79
TPSA271.37 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.26
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione (CID 159430125) is 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(OCc4ccc5c(c4)OCO5)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCc4ccc5ccccc5n4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCc4cnc5ccccc5c4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione?
The InChIKey is LQWLPFUHXWWKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19N3O4.C22H18N2O6/c1-14-9-12-19(22(28)25-14)27-23(29)17-6-4-8-20(21(17)24(27)30)31-13-16-11-10-15-5-2-3-7-18(15)26-16;1-14-9-10-19(22(28)26-14)27-23(29)17-6-4-8-20(21(17)24(27)30)31-13-15-11-16-5-2-3-7-18(16)25-12-15;1-12-5-7-15(20(25)23-12)24-21(26)14-3-2-4-17(19(14)22(24)27)28-10-13-6-8-16-18(9-13)30-11-29-16/h2-8,10-11,19H,1,9,12-13H2,(H,25,28);2-8,11-12,19H,1,9-10,13H2,(H,26,28);2-4,6,8-9,15H,1,5,7,10-11H2,(H,23,25).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione?
4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione has a molecular weight of 1233.26 g/mol, XLogP of 8.79, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-2-ylmethoxy)isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione is sourced from PubChem (CID 159430125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).