tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide

C113H121N21O24 — CID 161309972

IUPACtert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide
SMILESCC(=O)Nc1cccc(-c2cccc(Cn3cnc4ccc(C(=O)CO)cc4c3=O)c2)c1.CC(C)(C)OC(=O)N1CCC(CCn2ccc3ccc(C(=O)NO)cc3c2=O)CC1.CC(C)(C)OC(=O)N1CCC(NCc2nc3cc(C(=O)NO)ccc3c(=O)[nH]2)CC1.COc1cccc(Cn2cnc3ccc(C(=O)NO)cc3c2=O)c1.Cc1ccn(CCn2cnc3ccc(C(=O)NO)cc3c2=O)n1.O=C(CO)c1ccc2c(=O)n(CC3CC3)cnc2c1
InChIInChI=1S/C25H21N3O4.C22H29N3O5.C20H27N5O5.C17H15N3O4.C15H15N5O3.C14H14N2O3/c1-16(30)27-21-7-3-6-19(11-21)18-5-2-4-17(10-18)13-28-15-26-23-9-8-20(24(31)14-29)12-22(23)25(28)32;1-22(2,3)30-21(28)25-11-7-15(8-12-25)6-10-24-13-9-16-4-5-17(19(26)23-29)14-18(16)20(24)27;1-20(2,3)30-19(28)25-8-6-13(7-9-25)21-11-16-22-15-10-12(17(26)24-29)4-5-14(15)18(27)23-16;1-24-13-4-2-3-11(7-13)9-20-10-18-15-6-5-12(16(21)19-23)8-14(15)17(20)22;1-10-4-5-20(17-10)7-6-19-9-16-13-3-2-11(14(21)18-23)8-12(13)15(19)22;17-7-13(18)10-3-4-11-12(5-10)15-8-16(14(11)19)6-9-1-2-9/h2-12,15,29H,13-14H2,1H3,(H,27,30);4-5,9,13-15,29H,6-8,10-12H2,1-3H3,(H,23,26);4-5,10,13,21,29H,6-9,11H2,1-3H3,(H,24,26)(H,22,23,27);2-8,10,23H,9H2,1H3,(H,19,21);2-5,8-9,23H,6-7H2,1H3,(H,18,21);3-5,8-9,17H,1-2,6-7H2
InChIKeyVITFQBXLFGLUFW-UHFFFAOYSA-N
MW2157.33 g/mol
LogP11.21
Rot. Bonds26

About tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide

tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide (PubChem CID 161309972) has the molecular formula C113H121N21O24 and a molecular weight of 2157.33 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide
PubChem CID161309972
Molecular FormulaC113H121N21O24
Molecular Weight2157.33 g/mol
Exact Mass2155.89
IUPAC Nametert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide
SMILESCC(=O)Nc1cccc(-c2cccc(Cn3cnc4ccc(C(=O)CO)cc4c3=O)c2)c1.CC(C)(C)OC(=O)N1CCC(CCn2ccc3ccc(C(=O)NO)cc3c2=O)CC1.CC(C)(C)OC(=O)N1CCC(NCc2nc3cc(C(=O)NO)ccc3c(=O)[nH]2)CC1.COc1cccc(Cn2cnc3ccc(C(=O)NO)cc3c2=O)c1.Cc1ccn(CCn2cnc3ccc(C(=O)NO)cc3c2=O)n1.O=C(CO)c1ccc2c(=O)n(CC3CC3)cnc2c1
InChIInChI=1S/C25H21N3O4.C22H29N3O5.C20H27N5O5.C17H15N3O4.C15H15N5O3.C14H14N2O3/c1-16(30)27-21-7-3-6-19(11-21)18-5-2-4-17(10-18)13-28-15-26-23-9-8-20(24(31)14-29)12-22(23)25(28)32;1-22(2,3)30-21(28)25-11-7-15(8-12-25)6-10-24-13-9-16-4-5-17(19(26)23-29)14-18(16)20(24)27;1-20(2,3)30-19(28)25-8-6-13(7-9-25)21-11-16-22-15-10-12(17(26)24-29)4-5-14(15)18(27)23-16;1-24-13-4-2-3-11(7-13)9-20-10-18-15-6-5-12(16(21)19-23)8-14(15)17(20)22;1-10-4-5-20(17-10)7-6-19-9-16-13-3-2-11(14(21)18-23)8-12(13)15(19)22;17-7-13(18)10-3-4-11-12(5-10)15-8-16(14(11)19)6-9-1-2-9/h2-12,15,29H,13-14H2,1H3,(H,27,30);4-5,9,13-15,29H,6-8,10-12H2,1-3H3,(H,23,26);4-5,10,13,21,29H,6-9,11H2,1-3H3,(H,24,26)(H,22,23,27);2-8,10,23H,9H2,1H3,(H,19,21);2-5,8-9,23H,6-7H2,1H3,(H,18,21);3-5,8-9,17H,1-2,6-7H2
InChIKeyVITFQBXLFGLUFW-UHFFFAOYSA-N
XLogP11.21
TPSA606.49 Ų
H-Bond Donors13
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002157.33
LogP ≤ 511.21
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1037

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-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide?
The IUPAC name of tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide (CID 161309972) is tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide.
What is the SMILES notation for tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide?
The canonical SMILES for tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide is CC(=O)Nc1cccc(-c2cccc(Cn3cnc4ccc(C(=O)CO)cc4c3=O)c2)c1.CC(C)(C)OC(=O)N1CCC(CCn2ccc3ccc(C(=O)NO)cc3c2=O)CC1.CC(C)(C)OC(=O)N1CCC(NCc2nc3cc(C(=O)NO)ccc3c(=O)[nH]2)CC1.COc1cccc(Cn2cnc3ccc(C(=O)NO)cc3c2=O)c1.Cc1ccn(CCn2cnc3ccc(C(=O)NO)cc3c2=O)n1.O=C(CO)c1ccc2c(=O)n(CC3CC3)cnc2c1.
What is the InChIKey of tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide?
The InChIKey is VITFQBXLFGLUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4.C22H29N3O5.C20H27N5O5.C17H15N3O4.C15H15N5O3.C14H14N2O3/c1-16(30)27-21-7-3-6-19(11-21)18-5-2-4-17(10-18)13-28-15-26-23-9-8-20(24(31)14-29)12-22(23)25(28)32;1-22(2,3)30-21(28)25-11-7-15(8-12-25)6-10-24-13-9-16-4-5-17(19(26)23-29)14-18(16)20(24)27;1-20(2,3)30-19(28)25-8-6-13(7-9-25)21-11-16-22-15-10-12(17(26)24-29)4-5-14(15)18(27)23-16;1-24-13-4-2-3-11(7-13)9-20-10-18-15-6-5-12(16(21)19-23)8-14(15)17(20)22;1-10-4-5-20(17-10)7-6-19-9-16-13-3-2-11(14(21)18-23)8-12(13)15(19)22;17-7-13(18)10-3-4-11-12(5-10)15-8-16(14(11)19)6-9-1-2-9/h2-12,15,29H,13-14H2,1H3,(H,27,30);4-5,9,13-15,29H,6-8,10-12H2,1-3H3,(H,23,26);4-5,10,13,21,29H,6-9,11H2,1-3H3,(H,24,26)(H,22,23,27);2-8,10,23H,9H2,1H3,(H,19,21);2-5,8-9,23H,6-7H2,1H3,(H,18,21);3-5,8-9,17H,1-2,6-7H2.
What are the key properties of tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide?
tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide has a molecular weight of 2157.33 g/mol, XLogP of 11.21, 26 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[7-(hydroxycarbamoyl)-1-oxoisoquinolin-2-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[[7-(hydroxycarbamoyl)-4-oxo-3H-quinazolin-2-yl]methylamino]piperidine-1-carboxylate;3-(cyclopropylmethyl)-7-(2-hydroxyacetyl)quinazolin-4-one;N-[3-[3-[[6-(2-hydroxyacetyl)-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]acetamide;N-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide;N-hydroxy-3-[2-(3-methylpyrazol-1-yl)ethyl]-4-oxoquinazoline-6-carboxamide is sourced from PubChem (CID 161309972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).