4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one

C96H87N9O12S — CID 158419808

IUPAC4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc5c(c4)CCC5)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5ccccc5c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5ncccc5c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5sccc5c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H22N2O3.C24H21N3O3.C24H24N2O3.C23H20N2O3S/c1-16-9-12-22(24(28)26-16)27-14-21-20(25(27)29)7-4-8-23(21)30-15-17-10-11-18-5-2-3-6-19(18)13-17;1-15-7-10-21(23(28)26-15)27-13-19-18(24(27)29)5-2-6-22(19)30-14-16-8-9-20-17(12-16)4-3-11-25-20;1-15-8-11-21(23(27)25-15)26-13-20-19(24(26)28)6-3-7-22(20)29-14-16-9-10-17-4-2-5-18(17)12-16;1-14-5-7-19(22(26)24-14)25-12-18-17(23(25)27)3-2-4-20(18)28-13-15-6-8-21-16(11-15)9-10-29-21/h2-8,10-11,13,22H,1,9,12,14-15H2,(H,26,28);2-6,8-9,11-12,21H,1,7,10,13-14H2,(H,26,28);3,6-7,9-10,12,21H,1-2,4-5,8,11,13-14H2,(H,25,27);2-4,6,8-11,19H,1,5,7,12-13H2,(H,24,26)
InChIKeyHAIUCPIYODHLOU-UHFFFAOYSA-N
MW1590.87 g/mol
LogP15.46
Rot. Bonds16

About 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one

4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one (PubChem CID 158419808) has the molecular formula C96H87N9O12S and a molecular weight of 1590.87 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one
PubChem CID158419808
Molecular FormulaC96H87N9O12S
Molecular Weight1590.87 g/mol
Exact Mass1589.62
IUPAC Name4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc5c(c4)CCC5)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5ccccc5c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5ncccc5c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5sccc5c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H22N2O3.C24H21N3O3.C24H24N2O3.C23H20N2O3S/c1-16-9-12-22(24(28)26-16)27-14-21-20(25(27)29)7-4-8-23(21)30-15-17-10-11-18-5-2-3-6-19(18)13-17;1-15-7-10-21(23(28)26-15)27-13-19-18(24(27)29)5-2-6-22(19)30-14-16-8-9-20-17(12-16)4-3-11-25-20;1-15-8-11-21(23(27)25-15)26-13-20-19(24(26)28)6-3-7-22(20)29-14-16-9-10-17-4-2-5-18(17)12-16;1-14-5-7-19(22(26)24-14)25-12-18-17(23(25)27)3-2-4-20(18)28-13-15-6-8-21-16(11-15)9-10-29-21/h2-8,10-11,13,22H,1,9,12,14-15H2,(H,26,28);2-6,8-9,11-12,21H,1,7,10,13-14H2,(H,26,28);3,6-7,9-10,12,21H,1-2,4-5,8,11,13-14H2,(H,25,27);2-4,6,8-11,19H,1,5,7,12-13H2,(H,24,26)
InChIKeyHAIUCPIYODHLOU-UHFFFAOYSA-N
XLogP15.46
TPSA247.45 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.87
LogP ≤ 515.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one?
The IUPAC name of 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one (CID 158419808) is 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one?
The canonical SMILES for 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc5c(c4)CCC5)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5ccccc5c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5ncccc5c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5sccc5c4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one?
The InChIKey is HAIUCPIYODHLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3.C24H21N3O3.C24H24N2O3.C23H20N2O3S/c1-16-9-12-22(24(28)26-16)27-14-21-20(25(27)29)7-4-8-23(21)30-15-17-10-11-18-5-2-3-6-19(18)13-17;1-15-7-10-21(23(28)26-15)27-13-19-18(24(27)29)5-2-6-22(19)30-14-16-8-9-20-17(12-16)4-3-11-25-20;1-15-8-11-21(23(27)25-15)26-13-20-19(24(26)28)6-3-7-22(20)29-14-16-9-10-17-4-2-5-18(17)12-16;1-14-5-7-19(22(26)24-14)25-12-18-17(23(25)27)3-2-4-20(18)28-13-15-6-8-21-16(11-15)9-10-29-21/h2-8,10-11,13,22H,1,9,12,14-15H2,(H,26,28);2-6,8-9,11-12,21H,1,7,10,13-14H2,(H,26,28);3,6-7,9-10,12,21H,1-2,4-5,8,11,13-14H2,(H,25,27);2-4,6,8-11,19H,1,5,7,12-13H2,(H,24,26).
What are the key properties of 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one?
4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one has a molecular weight of 1590.87 g/mol, XLogP of 15.46, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(2,3-dihydro-1H-inden-5-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(naphthalen-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(quinolin-6-ylmethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 158419808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).