methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate

C91H101F3N6O15 — CID 158173073

IUPACmethyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCCCC1)c(O)c1ccc(OCC(C)C)cc12.COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCCCC1)c(O)c1ccc(OCCC(C)(C)C)cc12.COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCCCC1)c(O)c1ccc(OCCC(F)(F)F)cc12
InChIInChI=1S/C32H38N2O5.C30H34N2O5.C29H29F3N2O5/c1-20-25(31(36)37-5)26-27(28(21-11-14-33-15-12-21)34-16-7-6-8-17-34)29(35)23-10-9-22(19-24(23)30(26)39-20)38-18-13-32(2,3)4;1-18(2)17-36-21-8-9-22-23(16-21)29-25(24(19(3)37-29)30(34)35-4)26(28(22)33)27(20-10-12-31-13-11-20)32-14-6-5-7-15-32;1-17-22(28(36)37-2)23-24(25(18-8-11-33-12-9-18)34-13-4-3-5-14-34)26(35)20-7-6-19(16-21(20)27(23)39-17)38-15-10-29(30,31)32/h9-12,14-15,19,28,35H,6-8,13,16-18H2,1-5H3;8-13,16,18,27,33H,5-7,14-15,17H2,1-4H3;6-9,11-12,16,25,35H,3-5,10,13-15H2,1-2H3
InChIKeyFXRQBYSRXVTFQZ-UHFFFAOYSA-N
MW1575.83 g/mol
LogP20.25
Rot. Bonds21

About methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate

methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate (PubChem CID 158173073) has the molecular formula C91H101F3N6O15 and a molecular weight of 1575.83 g/mol. Its IUPAC name is methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate
PubChem CID158173073
Molecular FormulaC91H101F3N6O15
Molecular Weight1575.83 g/mol
Exact Mass1574.73
IUPAC Namemethyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCCCC1)c(O)c1ccc(OCC(C)C)cc12.COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCCCC1)c(O)c1ccc(OCCC(C)(C)C)cc12.COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCCCC1)c(O)c1ccc(OCCC(F)(F)F)cc12
InChIInChI=1S/C32H38N2O5.C30H34N2O5.C29H29F3N2O5/c1-20-25(31(36)37-5)26-27(28(21-11-14-33-15-12-21)34-16-7-6-8-17-34)29(35)23-10-9-22(19-24(23)30(26)39-20)38-18-13-32(2,3)4;1-18(2)17-36-21-8-9-22-23(16-21)29-25(24(19(3)37-29)30(34)35-4)26(28(22)33)27(20-10-12-31-13-11-20)32-14-6-5-7-15-32;1-17-22(28(36)37-2)23-24(25(18-8-11-33-12-9-18)34-13-4-3-5-14-34)26(35)20-7-6-19(16-21(20)27(23)39-17)38-15-10-29(30,31)32/h9-12,14-15,19,28,35H,6-8,13,16-18H2,1-5H3;8-13,16,18,27,33H,5-7,14-15,17H2,1-4H3;6-9,11-12,16,25,35H,3-5,10,13-15H2,1-2H3
InChIKeyFXRQBYSRXVTFQZ-UHFFFAOYSA-N
XLogP20.25
TPSA255.09 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001575.83
LogP ≤ 520.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 5-hydroxy-2-methyl-4-[(morpholin-4-yl)(pyridin-4-yl)methyl]naphtho[1,2-b]furan-3-carboxylate
CID 3000201
5-Hydroxy-2-methyl-4-[1-piperidinyl(3-pyridinyl)methyl]-3-benzo[g]benzofurancarboxylic acid ethyl ester
CID 3313091
Ethyl 5-hydroxy-2-methyl-4-[(morpholin-4-yl)(pyridin-3-yl)methyl]naphtho[1,2-b]furan-3-carboxylate
CID 3313092
Ethyl 5-hydroxy-2-methyl-4-((4-methylpiperazin-1-yl)(pyridin-3-yl)methyl)naphtho[1,2-b]furan-3-carboxylate
CID 2999047
Ethyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 71765810
Methyl 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 71765813
4-[(2-Fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
CID 71765963
7-Fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
CID 71765964
4-[(2-Fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid
CID 71765965
4-[(2-Fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxy-7-methoxybenzo[g][1]benzofuran-3-carboxylic acid
CID 71765967
Methyl 7-fluoro-4-[(2-fluoro-4-pyridinyl)-morpholin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
CID 71765968
Methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 71766107

Frequently Asked Questions

What is the IUPAC name of methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate (CID 158173073) is methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate is COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCCCC1)c(O)c1ccc(OCC(C)C)cc12.COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCCCC1)c(O)c1ccc(OCCC(C)(C)C)cc12.COC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCCCC1)c(O)c1ccc(OCCC(F)(F)F)cc12.
What is the InChIKey of methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is FXRQBYSRXVTFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5.C30H34N2O5.C29H29F3N2O5/c1-20-25(31(36)37-5)26-27(28(21-11-14-33-15-12-21)34-16-7-6-8-17-34)29(35)23-10-9-22(19-24(23)30(26)39-20)38-18-13-32(2,3)4;1-18(2)17-36-21-8-9-22-23(16-21)29-25(24(19(3)37-29)30(34)35-4)26(28(22)33)27(20-10-12-31-13-11-20)32-14-6-5-7-15-32;1-17-22(28(36)37-2)23-24(25(18-8-11-33-12-9-18)34-13-4-3-5-14-34)26(35)20-7-6-19(16-21(20)27(23)39-17)38-15-10-29(30,31)32/h9-12,14-15,19,28,35H,6-8,13,16-18H2,1-5H3;8-13,16,18,27,33H,5-7,14-15,17H2,1-4H3;6-9,11-12,16,25,35H,3-5,10,13-15H2,1-2H3.
What are the key properties of methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate?
methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 1575.83 g/mol, XLogP of 20.25, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(3,3-dimethylbutoxy)-5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-8-(2-methylpropoxy)-4-[piperidin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[piperidin-1-yl(pyridin-4-yl)methyl]-8-(3,3,3-trifluoropropoxy)benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 158173073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).