2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide

C104H92N14O19S — CID 159647652

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide
SMILESO=C(CO)c1ccc2ccn(CCOc3ccc(-n4ccnc4)cc3)c(=O)c2c1.O=C(CO)c1ccc2ccn(CCOc3ccc(OCc4ccccc4)cc3)c(=O)c2c1.O=C(Cn1cnc2ccc(C(=O)NO)cc2c1=O)c1ccc(N2CCCC2)cc1.O=C(NO)c1ccc2ccn(CCCn3cccc3)c(=O)c2c1.O=C(NO)c1ccc2ccn(Cc3nc4ccccc4s3)c(=O)c2c1
InChIInChI=1S/C26H23NO5.C22H19N3O4.C21H20N4O4.C18H13N3O3S.C17H17N3O3/c28-17-25(29)21-7-6-20-12-13-27(26(30)24(20)16-21)14-15-31-22-8-10-23(11-9-22)32-18-19-4-2-1-3-5-19;26-14-21(27)17-2-1-16-7-9-24(22(28)20(16)13-17)11-12-29-19-5-3-18(4-6-19)25-10-8-23-15-25;26-19(14-3-6-16(7-4-14)24-9-1-2-10-24)12-25-13-22-18-8-5-15(20(27)23-29)11-17(18)21(25)28;22-17(20-24)12-6-5-11-7-8-21(18(23)13(11)9-12)10-16-19-14-3-1-2-4-15(14)25-16;21-16(18-23)14-5-4-13-6-11-20(17(22)15(13)12-14)10-3-9-19-7-1-2-8-19/h1-13,16,28H,14-15,17-18H2;1-10,13,15,26H,11-12,14H2;3-8,11,13,29H,1-2,9-10,12H2,(H,23,27);1-9,24H,10H2,(H,20,22);1-2,4-8,11-12,23H,3,9-10H2,(H,18,21)
InChIKeyMRDRRQWIGBXIGC-UHFFFAOYSA-N
MW1874.03 g/mol
LogP13.07
Rot. Bonds29

About 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide

2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide (PubChem CID 159647652) has the molecular formula C104H92N14O19S and a molecular weight of 1874.03 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide
PubChem CID159647652
Molecular FormulaC104H92N14O19S
Molecular Weight1874.03 g/mol
Exact Mass1872.64
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide
SMILESO=C(CO)c1ccc2ccn(CCOc3ccc(-n4ccnc4)cc3)c(=O)c2c1.O=C(CO)c1ccc2ccn(CCOc3ccc(OCc4ccccc4)cc3)c(=O)c2c1.O=C(Cn1cnc2ccc(C(=O)NO)cc2c1=O)c1ccc(N2CCCC2)cc1.O=C(NO)c1ccc2ccn(CCCn3cccc3)c(=O)c2c1.O=C(NO)c1ccc2ccn(Cc3nc4ccccc4s3)c(=O)c2c1
InChIInChI=1S/C26H23NO5.C22H19N3O4.C21H20N4O4.C18H13N3O3S.C17H17N3O3/c28-17-25(29)21-7-6-20-12-13-27(26(30)24(20)16-21)14-15-31-22-8-10-23(11-9-22)32-18-19-4-2-1-3-5-19;26-14-21(27)17-2-1-16-7-9-24(22(28)20(16)13-17)11-12-29-19-5-3-18(4-6-19)25-10-8-23-15-25;26-19(14-3-6-16(7-4-14)24-9-1-2-10-24)12-25-13-22-18-8-5-15(20(27)23-29)11-17(18)21(25)28;22-17(20-24)12-6-5-11-7-8-21(18(23)13(11)9-12)10-16-19-14-3-1-2-4-15(14)25-16;21-16(18-23)14-5-4-13-6-11-20(17(22)15(13)12-14)10-3-9-19-7-1-2-8-19/h1-13,16,28H,14-15,17-18H2;1-10,13,15,26H,11-12,14H2;3-8,11,13,29H,1-2,9-10,12H2,(H,23,27);1-9,24H,10H2,(H,20,22);1-2,4-8,11-12,23H,3,9-10H2,(H,18,21)
InChIKeyMRDRRQWIGBXIGC-UHFFFAOYSA-N
XLogP13.07
TPSA429.12 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001874.03
LogP ≤ 513.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide with MolForge

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Related Compounds

7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one
CID 159647654
N-hydroxy-4-oxo-3-[(3-phenylmethoxyphenyl)methyl]quinazoline-6-carboxamide
CID 118901622
N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide
CID 87688679
2-[2-(2-chlorophenoxy)ethyl]-7-(2-hydroxyacetyl)isoquinolin-1-one;2-(diethylamino)-N-hydroxy-3-methyl-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethoxyphenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(9H-fluoren-9-yl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-3-[[3-(methylsulfonylmethyl)phenyl]methyl]-4-oxoquinazoline-6-carboxamide
CID 158049926
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
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
2-(1,3-benzodioxol-5-yloxymethyl)-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;3-[(2-chlorophenyl)methyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide;2-cyclobutyl-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(4-phenoxybutyl)isoquinoline-7-carboxamide
CID 159657375
N-hydroxy-4-oxo-3-[2-(3-pyridin-4-ylphenyl)ethyl]quinazoline-6-carboxamide
CID 87413146
2-amino-N-hydroxy-4-oxo-3H-quinazoline-7-carboxamide;2-[2-(2-chlorophenoxy)ethyl]-7-(2-hydroxyacetyl)isoquinolin-1-one;2-(diethylamino)-N-hydroxy-3-methyl-4-oxoquinazoline-6-carboxamide;2-[(3,5-dimethoxyphenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide;2-(9H-fluoren-9-yl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;N-hydroxy-3-[[3-(methylsulfonylmethyl)phenyl]methyl]-4-oxoquinazoline-6-carboxamide
CID 158112457
4-oxo-N-(4-phenylmethoxyphenyl)-3-(pyridin-2-ylmethyl)quinazoline-7-carboxamide
CID 139779480
3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide
CID 139779531
2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
CID 87413083

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide (CID 159647652) is 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide is O=C(CO)c1ccc2ccn(CCOc3ccc(-n4ccnc4)cc3)c(=O)c2c1.O=C(CO)c1ccc2ccn(CCOc3ccc(OCc4ccccc4)cc3)c(=O)c2c1.O=C(Cn1cnc2ccc(C(=O)NO)cc2c1=O)c1ccc(N2CCCC2)cc1.O=C(NO)c1ccc2ccn(CCCn3cccc3)c(=O)c2c1.O=C(NO)c1ccc2ccn(Cc3nc4ccccc4s3)c(=O)c2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide?
The InChIKey is MRDRRQWIGBXIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5.C22H19N3O4.C21H20N4O4.C18H13N3O3S.C17H17N3O3/c28-17-25(29)21-7-6-20-12-13-27(26(30)24(20)16-21)14-15-31-22-8-10-23(11-9-22)32-18-19-4-2-1-3-5-19;26-14-21(27)17-2-1-16-7-9-24(22(28)20(16)13-17)11-12-29-19-5-3-18(4-6-19)25-10-8-23-15-25;26-19(14-3-6-16(7-4-14)24-9-1-2-10-24)12-25-13-22-18-8-5-15(20(27)23-29)11-17(18)21(25)28;22-17(20-24)12-6-5-11-7-8-21(18(23)13(11)9-12)10-16-19-14-3-1-2-4-15(14)25-16;21-16(18-23)14-5-4-13-6-11-20(17(22)15(13)12-14)10-3-9-19-7-1-2-8-19/h1-13,16,28H,14-15,17-18H2;1-10,13,15,26H,11-12,14H2;3-8,11,13,29H,1-2,9-10,12H2,(H,23,27);1-9,24H,10H2,(H,20,22);1-2,4-8,11-12,23H,3,9-10H2,(H,18,21).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide?
2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide has a molecular weight of 1874.03 g/mol, XLogP of 13.07, 29 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 159647652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).