4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione

C137H136N6O25 — CID 157101508

IUPAC4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione
SMILESCC(=O)N1CCN(CCOc2ccc3c(ccc4occ(C5CCC(=O)CC5=O)c43)c2)CC1.COCc1ccc2c(ccc3occ(C4CCC(=O)CC4=O)c32)c1.COc1cccc2c1ccc1occ(C3CCC(=O)CC3=O)c12.O=C1CCC(c2coc3ccc4c(CCN5CCOCC5)cccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4cc(OCCN5CC6CC6C5)ccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4nc(OCCN5CCCC5)ccc4c23)C(=O)C1
InChIInChI=1S/C26H28N2O5.C25H25NO4.C24H25NO4.C23H24N2O4.C20H18O4.C19H16O4/c1-17(29)28-10-8-27(9-11-28)12-13-32-20-4-6-21-18(14-20)2-7-25-26(21)23(16-33-25)22-5-3-19(30)15-24(22)31;27-18-2-4-21(23(28)11-18)22-14-30-24-6-1-15-10-19(3-5-20(15)25(22)24)29-8-7-26-12-16-9-17(16)13-26;26-17-4-5-19(22(27)14-17)21-15-29-23-7-6-18-16(2-1-3-20(18)24(21)23)8-9-25-10-12-28-13-11-25;26-15-3-4-16(20(27)13-15)18-14-29-21-7-6-19-17(23(18)21)5-8-22(24-19)28-12-11-25-9-1-2-10-25;1-23-10-12-2-5-15-13(8-12)3-7-19-20(15)17(11-24-19)16-6-4-14(21)9-18(16)22;1-22-17-4-2-3-14-13(17)7-8-18-19(14)15(10-23-18)12-6-5-11(20)9-16(12)21/h2,4,6-7,14,16,22H,3,5,8-13,15H2,1H3;1,3,5-6,10,14,16-17,21H,2,4,7-9,11-13H2;1-3,6-7,15,19H,4-5,8-14H2;5-8,14,16H,1-4,9-13H2;2-3,5,7-8,11,16H,4,6,9-10H2,1H3;2-4,7-8,10,12H,5-6,9H2,1H3
InChIKeyAFUWAXFNJBRITL-UHFFFAOYSA-N
MW2266.61 g/mol
LogP23.72
Rot. Bonds24

About 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione

4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione (PubChem CID 157101508) has the molecular formula C137H136N6O25 and a molecular weight of 2266.61 g/mol. Its IUPAC name is 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione
PubChem CID157101508
Molecular FormulaC137H136N6O25
Molecular Weight2266.61 g/mol
Exact Mass2264.96
IUPAC Name4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione
SMILESCC(=O)N1CCN(CCOc2ccc3c(ccc4occ(C5CCC(=O)CC5=O)c43)c2)CC1.COCc1ccc2c(ccc3occ(C4CCC(=O)CC4=O)c32)c1.COc1cccc2c1ccc1occ(C3CCC(=O)CC3=O)c12.O=C1CCC(c2coc3ccc4c(CCN5CCOCC5)cccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4cc(OCCN5CC6CC6C5)ccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4nc(OCCN5CCCC5)ccc4c23)C(=O)C1
InChIInChI=1S/C26H28N2O5.C25H25NO4.C24H25NO4.C23H24N2O4.C20H18O4.C19H16O4/c1-17(29)28-10-8-27(9-11-28)12-13-32-20-4-6-21-18(14-20)2-7-25-26(21)23(16-33-25)22-5-3-19(30)15-24(22)31;27-18-2-4-21(23(28)11-18)22-14-30-24-6-1-15-10-19(3-5-20(15)25(22)24)29-8-7-26-12-16-9-17(16)13-26;26-17-4-5-19(22(27)14-17)21-15-29-23-7-6-18-16(2-1-3-20(18)24(21)23)8-9-25-10-12-28-13-11-25;26-15-3-4-16(20(27)13-15)18-14-29-21-7-6-19-17(23(18)21)5-8-22(24-19)28-12-11-25-9-1-2-10-25;1-23-10-12-2-5-15-13(8-12)3-7-19-20(15)17(11-24-19)16-6-4-14(21)9-18(16)22;1-22-17-4-2-3-14-13(17)7-8-18-19(14)15(10-23-18)12-6-5-11(20)9-16(12)21/h2,4,6-7,14,16,22H,3,5,8-13,15H2,1H3;1,3,5-6,10,14,16-17,21H,2,4,7-9,11-13H2;1-3,6-7,15,19H,4-5,8-14H2;5-8,14,16H,1-4,9-13H2;2-3,5,7-8,11,16H,4,6,9-10H2,1H3;2-4,7-8,10,12H,5-6,9H2,1H3
InChIKeyAFUWAXFNJBRITL-UHFFFAOYSA-N
XLogP23.72
TPSA385.22 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002266.61
LogP ≤ 523.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione (CID 157101508) is 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione is CC(=O)N1CCN(CCOc2ccc3c(ccc4occ(C5CCC(=O)CC5=O)c43)c2)CC1.COCc1ccc2c(ccc3occ(C4CCC(=O)CC4=O)c32)c1.COc1cccc2c1ccc1occ(C3CCC(=O)CC3=O)c12.O=C1CCC(c2coc3ccc4c(CCN5CCOCC5)cccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4cc(OCCN5CC6CC6C5)ccc4c23)C(=O)C1.O=C1CCC(c2coc3ccc4nc(OCCN5CCCC5)ccc4c23)C(=O)C1.
What is the InChIKey of 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione?
The InChIKey is AFUWAXFNJBRITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5.C25H25NO4.C24H25NO4.C23H24N2O4.C20H18O4.C19H16O4/c1-17(29)28-10-8-27(9-11-28)12-13-32-20-4-6-21-18(14-20)2-7-25-26(21)23(16-33-25)22-5-3-19(30)15-24(22)31;27-18-2-4-21(23(28)11-18)22-14-30-24-6-1-15-10-19(3-5-20(15)25(22)24)29-8-7-26-12-16-9-17(16)13-26;26-17-4-5-19(22(27)14-17)21-15-29-23-7-6-18-16(2-1-3-20(18)24(21)23)8-9-25-10-12-28-13-11-25;26-15-3-4-16(20(27)13-15)18-14-29-21-7-6-19-17(23(18)21)5-8-22(24-19)28-12-11-25-9-1-2-10-25;1-23-10-12-2-5-15-13(8-12)3-7-19-20(15)17(11-24-19)16-6-4-14(21)9-18(16)22;1-22-17-4-2-3-14-13(17)7-8-18-19(14)15(10-23-18)12-6-5-11(20)9-16(12)21/h2,4,6-7,14,16,22H,3,5,8-13,15H2,1H3;1,3,5-6,10,14,16-17,21H,2,4,7-9,11-13H2;1-3,6-7,15,19H,4-5,8-14H2;5-8,14,16H,1-4,9-13H2;2-3,5,7-8,11,16H,4,6,9-10H2,1H3;2-4,7-8,10,12H,5-6,9H2,1H3.
What are the key properties of 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione?
4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione has a molecular weight of 2266.61 g/mol, XLogP of 23.72, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-(6-methoxybenzo[e][1]benzofuran-1-yl)cyclohexane-1,3-dione;4-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[6-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 157101508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).