tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide

C119H118ClN21O23 — CID 160933596

IUPACtert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)Nc2cccc(-n3ccc4ccc(C(=O)NO)cc4c3=O)c2)CC1.CC(C)(COc1ccccc1)Cn1cnc2ccc(C(=O)NO)cc2c1=O.CC1(C(=O)Nc2cccc(-n3ccc4ccc(C(=O)NO)cc4c3=O)c2)CCNCC1.Cc1cc(C)n(Cc2nc3cc(C(=O)NO)ccc3c(=O)[nH]2)n1.Cc1ccccc1Cc1nc2cc(C(=O)NO)ccc2c(=O)[nH]1.O=C(CO)c1ccc2c(=O)[nH]c(-c3ccccc3Cl)nc2c1
InChIInChI=1S/C28H32N4O6.C23H24N4O4.C20H21N3O4.C17H15N3O3.C16H11ClN2O3.C15H15N5O3/c1-27(2,3)38-26(36)31-14-11-28(4,12-15-31)25(35)29-20-6-5-7-21(17-20)32-13-10-18-8-9-19(23(33)30-37)16-22(18)24(32)34;1-23(8-10-24-11-9-23)22(30)25-17-3-2-4-18(14-17)27-12-7-15-5-6-16(20(28)26-31)13-19(15)21(27)29;1-20(2,12-27-15-6-4-3-5-7-15)11-23-13-21-17-9-8-14(18(24)22-26)10-16(17)19(23)25;1-10-4-2-3-5-11(10)9-15-18-14-8-12(16(21)20-23)6-7-13(14)17(22)19-15;17-12-4-2-1-3-10(12)15-18-13-7-9(14(21)8-20)5-6-11(13)16(22)19-15;1-8-5-9(2)20(18-8)7-13-16-12-6-10(14(21)19-23)3-4-11(12)15(22)17-13/h5-10,13,16-17,37H,11-12,14-15H2,1-4H3,(H,29,35)(H,30,33);2-7,12-14,24,31H,8-11H2,1H3,(H,25,30)(H,26,28);3-10,13,26H,11-12H2,1-2H3,(H,22,24);2-8,23H,9H2,1H3,(H,20,21)(H,18,19,22);1-7,20H,8H2,(H,18,19,22);3-6,23H,7H2,1-2H3,(H,19,21)(H,16,17,22)
InChIKeySTOWRXUHQKJAIR-UHFFFAOYSA-N
MW2245.83 g/mol
LogP14.41
Rot. Bonds23

About tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide

tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide (PubChem CID 160933596) has the molecular formula C119H118ClN21O23 and a molecular weight of 2245.83 g/mol. Its IUPAC name is tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide
PubChem CID160933596
Molecular FormulaC119H118ClN21O23
Molecular Weight2245.83 g/mol
Exact Mass2243.84
IUPAC Nametert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)Nc2cccc(-n3ccc4ccc(C(=O)NO)cc4c3=O)c2)CC1.CC(C)(COc1ccccc1)Cn1cnc2ccc(C(=O)NO)cc2c1=O.CC1(C(=O)Nc2cccc(-n3ccc4ccc(C(=O)NO)cc4c3=O)c2)CCNCC1.Cc1cc(C)n(Cc2nc3cc(C(=O)NO)ccc3c(=O)[nH]2)n1.Cc1ccccc1Cc1nc2cc(C(=O)NO)ccc2c(=O)[nH]1.O=C(CO)c1ccc2c(=O)[nH]c(-c3ccccc3Cl)nc2c1
InChIInChI=1S/C28H32N4O6.C23H24N4O4.C20H21N3O4.C17H15N3O3.C16H11ClN2O3.C15H15N5O3/c1-27(2,3)38-26(36)31-14-11-28(4,12-15-31)25(35)29-20-6-5-7-21(17-20)32-13-10-18-8-9-19(23(33)30-37)16-22(18)24(32)34;1-23(8-10-24-11-9-23)22(30)25-17-3-2-4-18(14-17)27-12-7-15-5-6-16(20(28)26-31)13-19(15)21(27)29;1-20(2,12-27-15-6-4-3-5-7-15)11-23-13-21-17-9-8-14(18(24)22-26)10-16(17)19(23)25;1-10-4-2-3-5-11(10)9-15-18-14-8-12(16(21)20-23)6-7-13(14)17(22)19-15;17-12-4-2-1-3-10(12)15-18-13-7-9(14(21)8-20)5-6-11(13)16(22)19-15;1-8-5-9(2)20(18-8)7-13-16-12-6-10(14(21)19-23)3-4-11(12)15(22)17-13/h5-10,13,16-17,37H,11-12,14-15H2,1-4H3,(H,29,35)(H,30,33);2-7,12-14,24,31H,8-11H2,1H3,(H,25,30)(H,26,28);3-10,13,26H,11-12H2,1-2H3,(H,22,24);2-8,23H,9H2,1H3,(H,20,21)(H,18,19,22);1-7,20H,8H2,(H,18,19,22);3-6,23H,7H2,1-2H3,(H,19,21)(H,16,17,22)
InChIKeySTOWRXUHQKJAIR-UHFFFAOYSA-N
XLogP14.41
TPSA626.91 Ų
H-Bond Donors17
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002245.83
LogP ≤ 514.41
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1033

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-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide?
The IUPAC name of tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide (CID 160933596) is tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide.
What is the SMILES notation for tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide?
The canonical SMILES for tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide is CC(C)(C)OC(=O)N1CCC(C)(C(=O)Nc2cccc(-n3ccc4ccc(C(=O)NO)cc4c3=O)c2)CC1.CC(C)(COc1ccccc1)Cn1cnc2ccc(C(=O)NO)cc2c1=O.CC1(C(=O)Nc2cccc(-n3ccc4ccc(C(=O)NO)cc4c3=O)c2)CCNCC1.Cc1cc(C)n(Cc2nc3cc(C(=O)NO)ccc3c(=O)[nH]2)n1.Cc1ccccc1Cc1nc2cc(C(=O)NO)ccc2c(=O)[nH]1.O=C(CO)c1ccc2c(=O)[nH]c(-c3ccccc3Cl)nc2c1.
What is the InChIKey of tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide?
The InChIKey is STOWRXUHQKJAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6.C23H24N4O4.C20H21N3O4.C17H15N3O3.C16H11ClN2O3.C15H15N5O3/c1-27(2,3)38-26(36)31-14-11-28(4,12-15-31)25(35)29-20-6-5-7-21(17-20)32-13-10-18-8-9-19(23(33)30-37)16-22(18)24(32)34;1-23(8-10-24-11-9-23)22(30)25-17-3-2-4-18(14-17)27-12-7-15-5-6-16(20(28)26-31)13-19(15)21(27)29;1-20(2,12-27-15-6-4-3-5-7-15)11-23-13-21-17-9-8-14(18(24)22-26)10-16(17)19(23)25;1-10-4-2-3-5-11(10)9-15-18-14-8-12(16(21)20-23)6-7-13(14)17(22)19-15;17-12-4-2-1-3-10(12)15-18-13-7-9(14(21)8-20)5-6-11(13)16(22)19-15;1-8-5-9(2)20(18-8)7-13-16-12-6-10(14(21)19-23)3-4-11(12)15(22)17-13/h5-10,13,16-17,37H,11-12,14-15H2,1-4H3,(H,29,35)(H,30,33);2-7,12-14,24,31H,8-11H2,1H3,(H,25,30)(H,26,28);3-10,13,26H,11-12H2,1-2H3,(H,22,24);2-8,23H,9H2,1H3,(H,20,21)(H,18,19,22);1-7,20H,8H2,(H,18,19,22);3-6,23H,7H2,1-2H3,(H,19,21)(H,16,17,22).
What are the key properties of tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide?
tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide has a molecular weight of 2245.83 g/mol, XLogP of 14.41, 23 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]phenyl]carbamoyl]-4-methylpiperidine-1-carboxylate;2-(2-chlorophenyl)-7-(2-hydroxyacetyl)-3H-quinazolin-4-one;3-(2,2-dimethyl-3-phenoxypropyl)-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[(2-methylphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxamide;N-hydroxy-2-[3-[(4-methylpiperidine-4-carbonyl)amino]phenyl]-1-oxoisoquinoline-7-carboxamide is sourced from PubChem (CID 160933596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).