tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide

C119H113ClF4N16O26S2 — CID 160616600

IUPACtert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ccc3ccc(C(=O)NO)cc3c2=O)CC1.COc1ccc(N(CCCn2ccc3ccc(C(=O)NO)cc3c2=O)C(=O)OC(C)(C)C)cc1.CS(=O)(=O)c1ccc(Cn2ccc3ccc(C(=O)NO)cc3c2=O)cc1.O=C(CO)c1ccc2ccn(CCOc3ccc(-c4csnn4)cc3)c(=O)c2c1.O=C(NO)c1ccc2ccn(Cc3c(F)cccc3Cl)c(=O)c2c1.O=C(NO)c1ccc2ncn(Cc3cccc(C(F)(F)F)c3)c(=O)c2c1
InChIInChI=1S/C25H29N3O6.C21H27N3O5.C21H17N3O4S.C18H16N2O5S.C17H12ClFN2O3.C17H12F3N3O3/c1-25(2,3)34-24(31)28(19-8-10-20(33-4)11-9-19)14-5-13-27-15-12-17-6-7-18(22(29)26-32)16-21(17)23(27)30;1-21(2,3)29-20(27)23-9-6-14(7-10-23)13-24-11-8-15-4-5-16(18(25)22-28)12-17(15)19(24)26;25-12-20(26)16-2-1-14-7-8-24(21(27)18(14)11-16)9-10-28-17-5-3-15(4-6-17)19-13-29-23-22-19;1-26(24,25)15-6-2-12(3-7-15)11-20-9-8-13-4-5-14(17(21)19-23)10-16(13)18(20)22;18-14-2-1-3-15(19)13(14)9-21-7-6-10-4-5-11(16(22)20-24)8-12(10)17(21)23;18-17(19,20)12-3-1-2-10(6-12)8-23-9-21-14-5-4-11(15(24)22-26)7-13(14)16(23)25/h6-12,15-16,32H,5,13-14H2,1-4H3,(H,26,29);4-5,8,11-12,14,28H,6-7,9-10,13H2,1-3H3,(H,22,25);1-8,11,13,25H,9-10,12H2;2-10,23H,11H2,1H3,(H,19,21);1-8,24H,9H2,(H,20,22);1-7,9,26H,8H2,(H,22,24)
InChIKeyRGECQPLZRNOAGA-UHFFFAOYSA-N
MW2358.88 g/mol
LogP16.62
Rot. Bonds27

About tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide

tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide (PubChem CID 160616600) has the molecular formula C119H113ClF4N16O26S2 and a molecular weight of 2358.88 g/mol. Its IUPAC name is tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide
PubChem CID160616600
Molecular FormulaC119H113ClF4N16O26S2
Molecular Weight2358.88 g/mol
Exact Mass2356.71
IUPAC Nametert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ccc3ccc(C(=O)NO)cc3c2=O)CC1.COc1ccc(N(CCCn2ccc3ccc(C(=O)NO)cc3c2=O)C(=O)OC(C)(C)C)cc1.CS(=O)(=O)c1ccc(Cn2ccc3ccc(C(=O)NO)cc3c2=O)cc1.O=C(CO)c1ccc2ccn(CCOc3ccc(-c4csnn4)cc3)c(=O)c2c1.O=C(NO)c1ccc2ccn(Cc3c(F)cccc3Cl)c(=O)c2c1.O=C(NO)c1ccc2ncn(Cc3cccc(C(F)(F)F)c3)c(=O)c2c1
InChIInChI=1S/C25H29N3O6.C21H27N3O5.C21H17N3O4S.C18H16N2O5S.C17H12ClFN2O3.C17H12F3N3O3/c1-25(2,3)34-24(31)28(19-8-10-20(33-4)11-9-19)14-5-13-27-15-12-17-6-7-18(22(29)26-32)16-21(17)23(27)30;1-21(2,3)29-20(27)23-9-6-14(7-10-23)13-24-11-8-15-4-5-16(18(25)22-28)12-17(15)19(24)26;25-12-20(26)16-2-1-14-7-8-24(21(27)18(14)11-16)9-10-28-17-5-3-15(4-6-17)19-13-29-23-22-19;1-26(24,25)15-6-2-12(3-7-15)11-20-9-8-13-4-5-14(17(21)19-23)10-16(13)18(20)22;18-14-2-1-3-15(19)13(14)9-21-7-6-10-4-5-11(16(22)20-24)8-12(10)17(21)23;18-17(19,20)12-3-1-2-10(6-12)8-23-9-21-14-5-4-11(15(24)22-26)7-13(14)16(23)25/h6-12,15-16,32H,5,13-14H2,1-4H3,(H,26,29);4-5,8,11-12,14,28H,6-7,9-10,13H2,1-3H3,(H,22,25);1-8,11,13,25H,9-10,12H2;2-10,23H,11H2,1H3,(H,19,21);1-8,24H,9H2,(H,20,22);1-7,9,26H,8H2,(H,22,24)
InChIKeyRGECQPLZRNOAGA-UHFFFAOYSA-N
XLogP16.62
TPSA566.30 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002358.88
LogP ≤ 516.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

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-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide?
The IUPAC name of tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide (CID 160616600) is tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide.
What is the SMILES notation for tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide?
The canonical SMILES for tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide is CC(C)(C)OC(=O)N1CCC(Cn2ccc3ccc(C(=O)NO)cc3c2=O)CC1.COc1ccc(N(CCCn2ccc3ccc(C(=O)NO)cc3c2=O)C(=O)OC(C)(C)C)cc1.CS(=O)(=O)c1ccc(Cn2ccc3ccc(C(=O)NO)cc3c2=O)cc1.O=C(CO)c1ccc2ccn(CCOc3ccc(-c4csnn4)cc3)c(=O)c2c1.O=C(NO)c1ccc2ccn(Cc3c(F)cccc3Cl)c(=O)c2c1.O=C(NO)c1ccc2ncn(Cc3cccc(C(F)(F)F)c3)c(=O)c2c1.
What is the InChIKey of tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide?
The InChIKey is RGECQPLZRNOAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6.C21H27N3O5.C21H17N3O4S.C18H16N2O5S.C17H12ClFN2O3.C17H12F3N3O3/c1-25(2,3)34-24(31)28(19-8-10-20(33-4)11-9-19)14-5-13-27-15-12-17-6-7-18(22(29)26-32)16-21(17)23(27)30;1-21(2,3)29-20(27)23-9-6-14(7-10-23)13-24-11-8-15-4-5-16(18(25)22-28)12-17(15)19(24)26;25-12-20(26)16-2-1-14-7-8-24(21(27)18(14)11-16)9-10-28-17-5-3-15(4-6-17)19-13-29-23-22-19;1-26(24,25)15-6-2-12(3-7-15)11-20-9-8-13-4-5-14(17(21)19-23)10-16(13)18(20)22;18-14-2-1-3-15(19)13(14)9-21-7-6-10-4-5-11(16(22)20-24)8-12(10)17(21)23;18-17(19,20)12-3-1-2-10(6-12)8-23-9-21-14-5-4-11(15(24)22-26)7-13(14)16(23)25/h6-12,15-16,32H,5,13-14H2,1-4H3,(H,26,29);4-5,8,11-12,14,28H,6-7,9-10,13H2,1-3H3,(H,22,25);1-8,11,13,25H,9-10,12H2;2-10,23H,11H2,1H3,(H,19,21);1-8,24H,9H2,(H,20,22);1-7,9,26H,8H2,(H,22,24).
What are the key properties of tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide?
tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide has a molecular weight of 2358.88 g/mol, XLogP of 16.62, 27 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl N-[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]propyl]-N-(4-methoxyphenyl)carbamate;2-[(2-chloro-6-fluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-[4-(thiadiazol-4-yl)phenoxy]ethyl]isoquinolin-1-one;N-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]quinazoline-6-carboxamide is sourced from PubChem (CID 160616600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).