(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione

C138H131N9O26 — CID 159271581

IUPAC(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN(C)CCOc1ccc2c(ccc3occ([C@@H]4CCC(=O)CC4=O)c32)c1.COCc1cccc2c1ccc1occ([C@@H]3CCC(=O)CC3=O)c12.COCc1cccc2c1ccc1occ([C@H]3CCC(=O)CC3=O)c12.Cn1ncc2c3c([C@@H]4CCC(=O)NC4=O)coc3ccc21.Cn1ncc2c3c([C@H]4CCC(=O)NC4=O)coc3ccc21.O=C1CC[C@@H](c2coc3ccc4c(CN5CCOCC5)cccc4c23)C(=O)C1.O=C1CC[C@H](c2coc3ccc4c(CN5CCOCC5)cccc4c23)C(=O)C1
InChIInChI=1S/2C23H23NO4.C22H23NO4.2C20H18O4.2C15H13N3O3/c2*25-16-4-5-18(21(26)12-16)20-14-28-22-7-6-17-15(2-1-3-19(17)23(20)22)13-24-8-10-27-11-9-24;1-23(2)9-10-26-16-5-7-17-14(11-16)3-8-21-22(17)19(13-27-21)18-6-4-15(24)12-20(18)25;2*1-23-10-12-3-2-4-16-14(12)7-8-19-20(16)17(11-24-19)15-6-5-13(21)9-18(15)22;2*1-18-11-3-4-12-14(9(11)6-16-18)10(7-21-12)8-2-5-13(19)17-15(8)20/h2*1-3,6-7,14,18H,4-5,8-13H2;3,5,7-8,11,13,18H,4,6,9-10,12H2,1-2H3;2*2-4,7-8,11,15H,5-6,9-10H2,1H3;2*3-4,6-8H,2,5H2,1H3,(H,17,19,20)/t3*18-;2*15-;2*8-/m1001010/s1
InChIKeyKXTXRUKMVQCVFE-VPKQFWSUSA-N
MW2331.60 g/mol
LogP23.54
Rot. Bonds19

About (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione

(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (PubChem CID 159271581) has the molecular formula C138H131N9O26 and a molecular weight of 2331.60 g/mol. Its IUPAC name is (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
PubChem CID159271581
Molecular FormulaC138H131N9O26
Molecular Weight2331.60 g/mol
Exact Mass2329.92
IUPAC Name(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN(C)CCOc1ccc2c(ccc3occ([C@@H]4CCC(=O)CC4=O)c32)c1.COCc1cccc2c1ccc1occ([C@@H]3CCC(=O)CC3=O)c12.COCc1cccc2c1ccc1occ([C@H]3CCC(=O)CC3=O)c12.Cn1ncc2c3c([C@@H]4CCC(=O)NC4=O)coc3ccc21.Cn1ncc2c3c([C@H]4CCC(=O)NC4=O)coc3ccc21.O=C1CC[C@@H](c2coc3ccc4c(CN5CCOCC5)cccc4c23)C(=O)C1.O=C1CC[C@H](c2coc3ccc4c(CN5CCOCC5)cccc4c23)C(=O)C1
InChIInChI=1S/2C23H23NO4.C22H23NO4.2C20H18O4.2C15H13N3O3/c2*25-16-4-5-18(21(26)12-16)20-14-28-22-7-6-17-15(2-1-3-19(17)23(20)22)13-24-8-10-27-11-9-24;1-23(2)9-10-26-16-5-7-17-14(11-16)3-8-21-22(17)19(13-27-21)18-6-4-15(24)12-20(18)25;2*1-23-10-12-3-2-4-16-14(12)7-8-19-20(16)17(11-24-19)15-6-5-13(21)9-18(15)22;2*1-18-11-3-4-12-14(9(11)6-16-18)10(7-21-12)8-2-5-13(19)17-15(8)20/h2*1-3,6-7,14,18H,4-5,8-13H2;3,5,7-8,11,13,18H,4,6,9-10,12H2,1-2H3;2*2-4,7-8,11,15H,5-6,9-10H2,1H3;2*3-4,6-8H,2,5H2,1H3,(H,17,19,20)/t3*18-;2*15-;2*8-/m1001010/s1
InChIKeyKXTXRUKMVQCVFE-VPKQFWSUSA-N
XLogP23.54
TPSA446.53 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds19
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002331.60
LogP ≤ 523.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The IUPAC name of (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (CID 159271581) is (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is CN(C)CCOc1ccc2c(ccc3occ([C@@H]4CCC(=O)CC4=O)c32)c1.COCc1cccc2c1ccc1occ([C@@H]3CCC(=O)CC3=O)c12.COCc1cccc2c1ccc1occ([C@H]3CCC(=O)CC3=O)c12.Cn1ncc2c3c([C@@H]4CCC(=O)NC4=O)coc3ccc21.Cn1ncc2c3c([C@H]4CCC(=O)NC4=O)coc3ccc21.O=C1CC[C@@H](c2coc3ccc4c(CN5CCOCC5)cccc4c23)C(=O)C1.O=C1CC[C@H](c2coc3ccc4c(CN5CCOCC5)cccc4c23)C(=O)C1.
What is the InChIKey of (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The InChIKey is KXTXRUKMVQCVFE-VPKQFWSUSA-N. The full InChI is InChI=1S/2C23H23NO4.C22H23NO4.2C20H18O4.2C15H13N3O3/c2*25-16-4-5-18(21(26)12-16)20-14-28-22-7-6-17-15(2-1-3-19(17)23(20)22)13-24-8-10-27-11-9-24;1-23(2)9-10-26-16-5-7-17-14(11-16)3-8-21-22(17)19(13-27-21)18-6-4-15(24)12-20(18)25;2*1-23-10-12-3-2-4-16-14(12)7-8-19-20(16)17(11-24-19)15-6-5-13(21)9-18(15)22;2*1-18-11-3-4-12-14(9(11)6-16-18)10(7-21-12)8-2-5-13(19)17-15(8)20/h2*1-3,6-7,14,18H,4-5,8-13H2;3,5,7-8,11,13,18H,4,6,9-10,12H2,1-2H3;2*2-4,7-8,11,15H,5-6,9-10H2,1H3;2*3-4,6-8H,2,5H2,1H3,(H,17,19,20)/t3*18-;2*15-;2*8-/m1001010/s1.
What are the key properties of (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione has a molecular weight of 2331.60 g/mol, XLogP of 23.54, 19 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4R)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(methoxymethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(3R)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(3S)-3-(3-methylfuro[3,2-e]indazol-8-yl)piperidine-2,6-dione;(4R)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;(4S)-4-[6-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159271581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).