4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione

C117H122N6O21 — CID 158049842

IUPAC4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione
SMILESCC1(O)CCN(CCOc2ccc3c(ccc4occ(C5CCC(=O)CC5=O)c43)c2)CC1.O=C1CCC(c2coc3ccc4c(OCCN5CCOCC5)cccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4c(ccn4CCN4CCCC4)c23)C(=O)N1.O=C1CCC(c2coc3ccc4cc(C5CC5)ccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4cc(OCCN5CCC(O)CC5)ccc4c23)C(=O)C1
InChIInChI=1S/C26H29NO5.C25H27NO5.C24H25NO5.C21H23N3O3.C21H18O3/c1-26(30)8-10-27(11-9-26)12-13-31-19-4-6-20-17(14-19)2-7-24-25(20)22(16-32-24)21-5-3-18(28)15-23(21)29;27-17-7-9-26(10-8-17)11-12-30-19-3-5-20-16(13-19)1-6-24-25(20)22(15-31-24)21-4-2-18(28)14-23(21)29;26-16-4-5-17(21(27)14-16)20-15-30-23-7-6-18-19(24(20)23)2-1-3-22(18)29-13-10-25-8-11-28-12-9-25;25-19-6-3-14(21(26)22-19)16-13-27-18-5-4-17-15(20(16)18)7-10-24(17)12-11-23-8-1-2-9-23;22-15-5-7-17(19(23)10-15)18-11-24-20-8-4-14-9-13(12-1-2-12)3-6-16(14)21(18)20/h2,4,6-7,14,16,21,30H,3,5,8-13,15H2,1H3;1,3,5-6,13,15,17,21,27H,2,4,7-12,14H2;1-3,6-7,15,17H,4-5,8-14H2;4-5,7,10,13-14H,1-3,6,8-9,11-12H2,(H,22,25,26);3-4,6,8-9,11-12,17H,1-2,5,7,10H2
InChIKeyFJIPIGYLOMRMOT-UHFFFAOYSA-N
MW1948.28 g/mol
LogP19.62
Rot. Bonds21

About 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione

4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione (PubChem CID 158049842) has the molecular formula C117H122N6O21 and a molecular weight of 1948.28 g/mol. Its IUPAC name is 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione
PubChem CID158049842
Molecular FormulaC117H122N6O21
Molecular Weight1948.28 g/mol
Exact Mass1946.87
IUPAC Name4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione
SMILESCC1(O)CCN(CCOc2ccc3c(ccc4occ(C5CCC(=O)CC5=O)c43)c2)CC1.O=C1CCC(c2coc3ccc4c(OCCN5CCOCC5)cccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4c(ccn4CCN4CCCC4)c23)C(=O)N1.O=C1CCC(c2coc3ccc4cc(C5CC5)ccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4cc(OCCN5CCC(O)CC5)ccc4c23)C(=O)C1
InChIInChI=1S/C26H29NO5.C25H27NO5.C24H25NO5.C21H23N3O3.C21H18O3/c1-26(30)8-10-27(11-9-26)12-13-31-19-4-6-20-17(14-19)2-7-24-25(20)22(16-32-24)21-5-3-18(28)15-23(21)29;27-17-7-9-26(10-8-17)11-12-30-19-3-5-20-16(13-19)1-6-24-25(20)22(15-31-24)21-4-2-18(28)14-23(21)29;26-16-4-5-17(21(27)14-16)20-15-30-23-7-6-18-19(24(20)23)2-1-3-22(18)29-13-10-25-8-11-28-12-9-25;25-19-6-3-14(21(26)22-19)16-13-27-18-5-4-17-15(20(16)18)7-10-24(17)12-11-23-8-1-2-9-23;22-15-5-7-17(19(23)10-15)18-11-24-20-8-4-14-9-13(12-1-2-12)3-6-16(14)21(18)20/h2,4,6-7,14,16,21,30H,3,5,8-13,15H2,1H3;1,3,5-6,13,15,17,21,27H,2,4,7-12,14H2;1-3,6-7,15,17H,4-5,8-14H2;4-5,7,10,13-14H,1-3,6,8-9,11-12H2,(H,22,25,26);3-4,6,8-9,11-12,17H,1-2,5,7,10H2
InChIKeyFJIPIGYLOMRMOT-UHFFFAOYSA-N
XLogP19.62
TPSA343.70 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.28
LogP ≤ 519.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione (CID 158049842) is 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione is CC1(O)CCN(CCOc2ccc3c(ccc4occ(C5CCC(=O)CC5=O)c43)c2)CC1.O=C1CCC(c2coc3ccc4c(OCCN5CCOCC5)cccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4c(ccn4CCN4CCCC4)c23)C(=O)N1.O=C1CCC(c2coc3ccc4cc(C5CC5)ccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4cc(OCCN5CCC(O)CC5)ccc4c23)C(=O)C1.
What is the InChIKey of 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione?
The InChIKey is FJIPIGYLOMRMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5.C25H27NO5.C24H25NO5.C21H23N3O3.C21H18O3/c1-26(30)8-10-27(11-9-26)12-13-31-19-4-6-20-17(14-19)2-7-24-25(20)22(16-32-24)21-5-3-18(28)15-23(21)29;27-17-7-9-26(10-8-17)11-12-30-19-3-5-20-16(13-19)1-6-24-25(20)22(15-31-24)21-4-2-18(28)14-23(21)29;26-16-4-5-17(21(27)14-16)20-15-30-23-7-6-18-19(24(20)23)2-1-3-22(18)29-13-10-25-8-11-28-12-9-25;25-19-6-3-14(21(26)22-19)16-13-27-18-5-4-17-15(20(16)18)7-10-24(17)12-11-23-8-1-2-9-23;22-15-5-7-17(19(23)10-15)18-11-24-20-8-4-14-9-13(12-1-2-12)3-6-16(14)21(18)20/h2,4,6-7,14,16,21,30H,3,5,8-13,15H2,1H3;1,3,5-6,13,15,17,21,27H,2,4,7-12,14H2;1-3,6-7,15,17H,4-5,8-14H2;4-5,7,10,13-14H,1-3,6,8-9,11-12H2,(H,22,25,26);3-4,6,8-9,11-12,17H,1-2,5,7,10H2.
What are the key properties of 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione?
4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione has a molecular weight of 1948.28 g/mol, XLogP of 19.62, 21 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-cyclopropylbenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;3-[6-(2-pyrrolidin-1-ylethyl)furo[3,2-e]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 158049842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).