tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide

C131H137ClF3N15O22 — CID 161423674

IUPACtert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)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.Cc1cc(OCCn2ccc3ccc(C(=O)CO)cc3c2=O)cc(C(F)(F)F)c1.O=C(NO)c1ccc2c(=O)[nH]c(CNCc3ccc(Cl)cc3)nc2c1.O=C(NO)c1ccc2ccn(CC(c3ccccc3)C3CCCCC3)c(=O)c2c1.O=C(NO)c1ccc2ccn(CCCc3c[nH]c4ccccc34)c(=O)c2c1
InChIInChI=1S/C30H35N3O6.C24H26N2O3.C21H18F3NO4.C21H19N3O3.C18H24N2O3.C17H15ClN4O3/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;1-13-8-16(21(22,23)24)11-17(9-13)29-7-6-25-5-4-14-2-3-15(19(27)12-26)10-18(14)20(25)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;1-3-5-6-13(4-2)12-20-10-9-14-7-8-15(17(21)19-23)11-16(14)18(20)22;18-12-4-1-10(2-5-12)8-19-9-15-20-14-7-11(16(23)22-25)3-6-13(14)17(24)21-15/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);2-5,8-11,26H,6-7,12H2,1H3;1-2,5-9,11-13,22,27H,3-4,10H2,(H,23,25);7-11,13,23H,3-6,12H2,1-2H3,(H,19,21);1-7,19,25H,8-9H2,(H,22,23)(H,20,21,24)
InChIKeyVXBMOUMTOYNCHY-UHFFFAOYSA-N
MW2366.07 g/mol
LogP20.94
Rot. Bonds34

About tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide

tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide (PubChem CID 161423674) has the molecular formula C131H137ClF3N15O22 and a molecular weight of 2366.07 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-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)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-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide
PubChem CID161423674
Molecular FormulaC131H137ClF3N15O22
Molecular Weight2366.07 g/mol
Exact Mass2363.97
IUPAC Nametert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)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.Cc1cc(OCCn2ccc3ccc(C(=O)CO)cc3c2=O)cc(C(F)(F)F)c1.O=C(NO)c1ccc2c(=O)[nH]c(CNCc3ccc(Cl)cc3)nc2c1.O=C(NO)c1ccc2ccn(CC(c3ccccc3)C3CCCCC3)c(=O)c2c1.O=C(NO)c1ccc2ccn(CCCc3c[nH]c4ccccc34)c(=O)c2c1
InChIInChI=1S/C30H35N3O6.C24H26N2O3.C21H18F3NO4.C21H19N3O3.C18H24N2O3.C17H15ClN4O3/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;1-13-8-16(21(22,23)24)11-17(9-13)29-7-6-25-5-4-14-2-3-15(19(27)12-26)10-18(14)20(25)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;1-3-5-6-13(4-2)12-20-10-9-14-7-8-15(17(21)19-23)11-16(14)18(20)22;18-12-4-1-10(2-5-12)8-19-9-15-20-14-7-11(16(23)22-25)3-6-13(14)17(24)21-15/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);2-5,8-11,26H,6-7,12H2,1H3;1-2,5-9,11-13,22,27H,3-4,10H2,(H,23,25);7-11,13,23H,3-6,12H2,1-2H3,(H,19,21);1-7,19,25H,8-9H2,(H,22,23)(H,20,21,24)
InChIKeyVXBMOUMTOYNCHY-UHFFFAOYSA-N
XLogP20.94
TPSA523.36 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms172
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002366.07
LogP ≤ 520.94
H-Bond Donors ≤ 514
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-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide with MolForge

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Related Compounds

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-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)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-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide (CID 161423674) is tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)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-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)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-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)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.Cc1cc(OCCn2ccc3ccc(C(=O)CO)cc3c2=O)cc(C(F)(F)F)c1.O=C(NO)c1ccc2c(=O)[nH]c(CNCc3ccc(Cl)cc3)nc2c1.O=C(NO)c1ccc2ccn(CC(c3ccccc3)C3CCCCC3)c(=O)c2c1.O=C(NO)c1ccc2ccn(CCCc3c[nH]c4ccccc34)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-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide?
The InChIKey is VXBMOUMTOYNCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6.C24H26N2O3.C21H18F3NO4.C21H19N3O3.C18H24N2O3.C17H15ClN4O3/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;1-13-8-16(21(22,23)24)11-17(9-13)29-7-6-25-5-4-14-2-3-15(19(27)12-26)10-18(14)20(25)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;1-3-5-6-13(4-2)12-20-10-9-14-7-8-15(17(21)19-23)11-16(14)18(20)22;18-12-4-1-10(2-5-12)8-19-9-15-20-14-7-11(16(23)22-25)3-6-13(14)17(24)21-15/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);2-5,8-11,26H,6-7,12H2,1H3;1-2,5-9,11-13,22,27H,3-4,10H2,(H,23,25);7-11,13,23H,3-6,12H2,1-2H3,(H,19,21);1-7,19,25H,8-9H2,(H,22,23)(H,20,21,24).
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-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide?
tert-butyl 4-[2-[3-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]phenyl]acetyl]-4-methylpiperidine-1-carboxylate;2-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide has a molecular weight of 2366.07 g/mol, XLogP of 20.94, 34 rotatable bonds, 14 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-[[(4-chlorophenyl)methylamino]methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-(2-cyclohexyl-2-phenylethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(2-ethylhexyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[3-methyl-5-(trifluoromethyl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[3-(1H-indol-3-yl)propyl]-1-oxoisoquinoline-7-carboxamide is sourced from PubChem (CID 161423674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).