tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide

C136H141FN14O23 — CID 158080844

IUPACtert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)Cc2cccc(Cn3ccc4ccc(C(=O)NO)cc4c3=O)c2)CC1.CCCCC(CC)Cn1ccc2ccc(C(=O)NO)cc2c1=O.COc1ccc(CCCn2ccc3ccc(C(=O)NO)cc3c2=O)cc1.O=C(NO)c1ccc2ccn(CC(c3ccccc3)C3CCCCC3)c(=O)c2c1.O=C(NO)c1ccc2ccn(CCCc3c[nH]c4ccccc34)c(=O)c2c1.O=C(NO)c1ccc2ccn(Cc3cccc(Oc4ccc(F)cc4)c3)c(=O)c2c1
InChIInChI=1S/C30H35N3O6.C24H26N2O3.C23H17FN2O4.C21H19N3O3.C20H20N2O4.C18H24N2O3/c1-29(2,3)39-28(37)32-14-11-30(4,12-15-32)25(34)17-20-6-5-7-21(16-20)19-33-13-10-22-8-9-23(26(35)31-38)18-24(22)27(33)36;27-23(25-29)20-12-11-19-13-14-26(24(28)21(19)15-20)16-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18;24-18-6-8-19(9-7-18)30-20-3-1-2-15(12-20)14-26-11-10-16-4-5-17(22(27)25-29)13-21(16)23(26)28;25-20(23-27)15-8-7-14-9-11-24(21(26)18(14)12-15)10-3-4-16-13-22-19-6-2-1-5-17(16)19;1-26-17-8-4-14(5-9-17)3-2-11-22-12-10-15-6-7-16(19(23)21-25)13-18(15)20(22)24;1-3-5-6-13(4-2)12-20-10-9-14-7-8-15(17(21)19-23)11-16(14)18(20)22/h5-10,13,16,18,38H,11-12,14-15,17,19H2,1-4H3,(H,31,35);1,3-4,7-8,11-15,18,22,29H,2,5-6,9-10,16H2,(H,25,27);1-13,29H,14H2,(H,25,27);1-2,5-9,11-13,22,27H,3-4,10H2,(H,23,25);4-10,12-13,25H,2-3,11H2,1H3,(H,21,23);7-11,13,23H,3-6,12H2,1-2H3,(H,19,21)
InChIKeyFMXZCDNYBWPUHL-UHFFFAOYSA-N
MW2358.70 g/mol
LogP22.24
Rot. Bonds34

About tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide

tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide (PubChem CID 158080844) has the molecular formula C136H141FN14O23 and a molecular weight of 2358.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide
PubChem CID158080844
Molecular FormulaC136H141FN14O23
Molecular Weight2358.70 g/mol
Exact Mass2357.03
IUPAC Nametert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)Cc2cccc(Cn3ccc4ccc(C(=O)NO)cc4c3=O)c2)CC1.CCCCC(CC)Cn1ccc2ccc(C(=O)NO)cc2c1=O.COc1ccc(CCCn2ccc3ccc(C(=O)NO)cc3c2=O)cc1.O=C(NO)c1ccc2ccn(CC(c3ccccc3)C3CCCCC3)c(=O)c2c1.O=C(NO)c1ccc2ccn(CCCc3c[nH]c4ccccc34)c(=O)c2c1.O=C(NO)c1ccc2ccn(Cc3cccc(Oc4ccc(F)cc4)c3)c(=O)c2c1
InChIInChI=1S/C30H35N3O6.C24H26N2O3.C23H17FN2O4.C21H19N3O3.C20H20N2O4.C18H24N2O3/c1-29(2,3)39-28(37)32-14-11-30(4,12-15-32)25(34)17-20-6-5-7-21(16-20)19-33-13-10-22-8-9-23(26(35)31-38)18-24(22)27(33)36;27-23(25-29)20-12-11-19-13-14-26(24(28)21(19)15-20)16-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18;24-18-6-8-19(9-7-18)30-20-3-1-2-15(12-20)14-26-11-10-16-4-5-17(22(27)25-29)13-21(16)23(26)28;25-20(23-27)15-8-7-14-9-11-24(21(26)18(14)12-15)10-3-4-16-13-22-19-6-2-1-5-17(16)19;1-26-17-8-4-14(5-9-17)3-2-11-22-12-10-15-6-7-16(19(23)21-25)13-18(15)20(22)24;1-3-5-6-13(4-2)12-20-10-9-14-7-8-15(17(21)19-23)11-16(14)18(20)22/h5-10,13,16,18,38H,11-12,14-15,17,19H2,1-4H3,(H,31,35);1,3-4,7-8,11-15,18,22,29H,2,5-6,9-10,16H2,(H,25,27);1-13,29H,14H2,(H,25,27);1-2,5-9,11-13,22,27H,3-4,10H2,(H,23,25);4-10,12-13,25H,2-3,11H2,1H3,(H,21,23);7-11,13,23H,3-6,12H2,1-2H3,(H,19,21)
InChIKeyFMXZCDNYBWPUHL-UHFFFAOYSA-N
XLogP22.24
TPSA508.84 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002358.70
LogP ≤ 522.24
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide?
The IUPAC name of tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide (CID 158080844) is tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide.
What is the SMILES notation for tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide?
The canonical SMILES for tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide is CC(C)(C)OC(=O)N1CCC(C)(C(=O)Cc2cccc(Cn3ccc4ccc(C(=O)NO)cc4c3=O)c2)CC1.CCCCC(CC)Cn1ccc2ccc(C(=O)NO)cc2c1=O.COc1ccc(CCCn2ccc3ccc(C(=O)NO)cc3c2=O)cc1.O=C(NO)c1ccc2ccn(CC(c3ccccc3)C3CCCCC3)c(=O)c2c1.O=C(NO)c1ccc2ccn(CCCc3c[nH]c4ccccc34)c(=O)c2c1.O=C(NO)c1ccc2ccn(Cc3cccc(Oc4ccc(F)cc4)c3)c(=O)c2c1.
What is the InChIKey of tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide?
The InChIKey is FMXZCDNYBWPUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6.C24H26N2O3.C23H17FN2O4.C21H19N3O3.C20H20N2O4.C18H24N2O3/c1-29(2,3)39-28(37)32-14-11-30(4,12-15-32)25(34)17-20-6-5-7-21(16-20)19-33-13-10-22-8-9-23(26(35)31-38)18-24(22)27(33)36;27-23(25-29)20-12-11-19-13-14-26(24(28)21(19)15-20)16-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18;24-18-6-8-19(9-7-18)30-20-3-1-2-15(12-20)14-26-11-10-16-4-5-17(22(27)25-29)13-21(16)23(26)28;25-20(23-27)15-8-7-14-9-11-24(21(26)18(14)12-15)10-3-4-16-13-22-19-6-2-1-5-17(16)19;1-26-17-8-4-14(5-9-17)3-2-11-22-12-10-15-6-7-16(19(23)21-25)13-18(15)20(22)24;1-3-5-6-13(4-2)12-20-10-9-14-7-8-15(17(21)19-23)11-16(14)18(20)22/h5-10,13,16,18,38H,11-12,14-15,17,19H2,1-4H3,(H,31,35);1,3-4,7-8,11-15,18,22,29H,2,5-6,9-10,16H2,(H,25,27);1-13,29H,14H2,(H,25,27);1-2,5-9,11-13,22,27H,3-4,10H2,(H,23,25);4-10,12-13,25H,2-3,11H2,1H3,(H,21,23);7-11,13,23H,3-6,12H2,1-2H3,(H,19,21).
What are the key properties of tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide?
tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide has a molecular weight of 2358.70 g/mol, XLogP of 22.24, 34 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-[[3-(4-fluorophenoxy)phenyl]methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-2-[3-(4-methoxyphenyl)propyl]-1-oxoisoquinoline-7-carboxamide is sourced from PubChem (CID 158080844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).