tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione

C111H129N5O18 — CID 160611864

IUPACtert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2ccc3c4c(ccc3n2)CC=C4C2CCC(=O)CC2=O)CC1.CN(CCOc1ccc2c(ccc3occ(C4CCC(=O)CC4=O)c32)c1)C1CCOCC1.CN1CCC(N(C)CCOc2ccc3c(ccc4occ(C5CCC(=O)CC5=O)c43)c2)CC1.O=C1CCC(c2coc3ccc4cc(OCCCC5CCCCC5)ccc4c23)C(=O)C1
InChIInChI=1S/C31H38N2O5.C27H32N2O4.C27H30O4.C26H29NO5/c1-31(2,3)38-30(36)33-16-14-20(15-17-33)5-4-18-37-28-13-11-25-26(32-28)12-7-21-6-9-24(29(21)25)23-10-8-22(34)19-27(23)35;1-28-11-9-19(10-12-28)29(2)13-14-32-21-5-7-22-18(15-21)3-8-26-27(22)24(17-33-26)23-6-4-20(30)16-25(23)31;28-20-9-11-23(25(29)16-20)24-17-31-26-13-8-19-15-21(10-12-22(19)27(24)26)30-14-4-7-18-5-2-1-3-6-18;1-27(18-8-11-30-12-9-18)10-13-31-20-4-6-21-17(14-20)2-7-25-26(21)23(16-32-25)22-5-3-19(28)15-24(22)29/h7,9,11-13,20,23H,4-6,8,10,14-19H2,1-3H3;3,5,7-8,15,17,19,23H,4,6,9-14,16H2,1-2H3;8,10,12-13,15,17-18,23H,1-7,9,11,14,16H2;2,4,6-7,14,16,18,22H,3,5,8-13,15H2,1H3
InChIKeyRFPAZKKCJLQGDO-UHFFFAOYSA-N
MW1821.27 g/mol
LogP21.53
Rot. Bonds24

About tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione

tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (PubChem CID 160611864) has the molecular formula C111H129N5O18 and a molecular weight of 1821.27 g/mol. Its IUPAC name is tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Nametert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
PubChem CID160611864
Molecular FormulaC111H129N5O18
Molecular Weight1821.27 g/mol
Exact Mass1819.93
IUPAC Nametert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2ccc3c4c(ccc3n2)CC=C4C2CCC(=O)CC2=O)CC1.CN(CCOc1ccc2c(ccc3occ(C4CCC(=O)CC4=O)c32)c1)C1CCOCC1.CN1CCC(N(C)CCOc2ccc3c(ccc4occ(C5CCC(=O)CC5=O)c43)c2)CC1.O=C1CCC(c2coc3ccc4cc(OCCCC5CCCCC5)ccc4c23)C(=O)C1
InChIInChI=1S/C31H38N2O5.C27H32N2O4.C27H30O4.C26H29NO5/c1-31(2,3)38-30(36)33-16-14-20(15-17-33)5-4-18-37-28-13-11-25-26(32-28)12-7-21-6-9-24(29(21)25)23-10-8-22(34)19-27(23)35;1-28-11-9-19(10-12-28)29(2)13-14-32-21-5-7-22-18(15-21)3-8-26-27(22)24(17-33-26)23-6-4-20(30)16-25(23)31;28-20-9-11-23(25(29)16-20)24-17-31-26-13-8-19-15-21(10-12-22(19)27(24)26)30-14-4-7-18-5-2-1-3-6-18;1-27(18-8-11-30-12-9-18)10-13-31-20-4-6-21-17(14-20)2-7-25-26(21)23(16-32-25)22-5-3-19(28)15-24(22)29/h7,9,11-13,20,23H,4-6,8,10,14-19H2,1-3H3;3,5,7-8,15,17,19,23H,4,6,9-14,16H2,1-2H3;8,10,12-13,15,17-18,23H,1-7,9,11,14,16H2;2,4,6-7,14,16,18,22H,3,5,8-13,15H2,1H3
InChIKeyRFPAZKKCJLQGDO-UHFFFAOYSA-N
XLogP21.53
TPSA274.28 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001821.27
LogP ≤ 521.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione with MolForge

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Related Compounds

(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 161116324
tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 164963223
(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 158211484
(4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 158566264
(4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157367907
(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 164963222
(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157406757
4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione
CID 157101511
tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 161398393
4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165038942
(4S)-4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165063320
tert-butyl 4-[2-[1-[(3R)-2,6-dioxopiperidin-3-yl]furo[3,2-f]quinolin-7-yl]oxyethylamino]piperidine-1-carboxylate
CID 166645487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The IUPAC name of tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (CID 160611864) is tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is CC(C)(C)OC(=O)N1CCC(CCCOc2ccc3c4c(ccc3n2)CC=C4C2CCC(=O)CC2=O)CC1.CN(CCOc1ccc2c(ccc3occ(C4CCC(=O)CC4=O)c32)c1)C1CCOCC1.CN1CCC(N(C)CCOc2ccc3c(ccc4occ(C5CCC(=O)CC5=O)c43)c2)CC1.O=C1CCC(c2coc3ccc4cc(OCCCC5CCCCC5)ccc4c23)C(=O)C1.
What is the InChIKey of tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The InChIKey is RFPAZKKCJLQGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5.C27H32N2O4.C27H30O4.C26H29NO5/c1-31(2,3)38-30(36)33-16-14-20(15-17-33)5-4-18-37-28-13-11-25-26(32-28)12-7-21-6-9-24(29(21)25)23-10-8-22(34)19-27(23)35;1-28-11-9-19(10-12-28)29(2)13-14-32-21-5-7-22-18(15-21)3-8-26-27(22)24(17-33-26)23-6-4-20(30)16-25(23)31;28-20-9-11-23(25(29)16-20)24-17-31-26-13-8-19-15-21(10-12-22(19)27(24)26)30-14-4-7-18-5-2-1-3-6-18;1-27(18-8-11-30-12-9-18)10-13-31-20-4-6-21-17(14-20)2-7-25-26(21)23(16-32-25)22-5-3-19(28)15-24(22)29/h7,9,11-13,20,23H,4-6,8,10,14-19H2,1-3H3;3,5,7-8,15,17,19,23H,4,6,9-14,16H2,1-2H3;8,10,12-13,15,17-18,23H,1-7,9,11,14,16H2;2,4,6-7,14,16,18,22H,3,5,8-13,15H2,1H3.
What are the key properties of tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione has a molecular weight of 1821.27 g/mol, XLogP of 21.53, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[9-(2,4-dioxocyclohexyl)-7H-cyclopenta[f]quinolin-3-yl]oxy]propyl]piperidine-1-carboxylate;4-[7-(3-cyclohexylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione;4-[7-[2-[methyl(oxan-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 160611864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).