O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide

C68H74N8O9 — CID 160740248

IUPACO-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide
SMILESCC(C)(C)ON.CC(C)(C)ON(CCc1ccccc1)C(=O)c1cc2ccccc2cn1.CC(C)(C)ONC(=O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(c1cc2ccccc2cn1)N(O)CCc1ccccc1
InChIInChI=1S/C22H24N2O2.C18H16N2O2.C14H16N2O2.C10H7NO2.C4H11NO/c1-22(2,3)26-24(14-13-17-9-5-4-6-10-17)21(25)20-15-18-11-7-8-12-19(18)16-23-20;21-18(20(22)11-10-14-6-2-1-3-7-14)17-12-15-8-4-5-9-16(15)13-19-17;1-14(2,3)18-16-13(17)12-8-10-6-4-5-7-11(10)9-15-12;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;1-4(2,3)6-5/h4-12,15-16H,13-14H2,1-3H3;1-9,12-13,22H,10-11H2;4-9H,1-3H3,(H,16,17);1-6H,(H,12,13);5H2,1-3H3
InChIKeyRVMCBNULVQWFLJ-UHFFFAOYSA-N
MW1147.39 g/mol
LogP13.26
Rot. Bonds12

About O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide

O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide (PubChem CID 160740248) has the molecular formula C68H74N8O9 and a molecular weight of 1147.39 g/mol. Its IUPAC name is O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameO-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide
PubChem CID160740248
Molecular FormulaC68H74N8O9
Molecular Weight1147.39 g/mol
Exact Mass1146.56
IUPAC NameO-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide
SMILESCC(C)(C)ON.CC(C)(C)ON(CCc1ccccc1)C(=O)c1cc2ccccc2cn1.CC(C)(C)ONC(=O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(c1cc2ccccc2cn1)N(O)CCc1ccccc1
InChIInChI=1S/C22H24N2O2.C18H16N2O2.C14H16N2O2.C10H7NO2.C4H11NO/c1-22(2,3)26-24(14-13-17-9-5-4-6-10-17)21(25)20-15-18-11-7-8-12-19(18)16-23-20;21-18(20(22)11-10-14-6-2-1-3-7-14)17-12-15-8-4-5-9-16(15)13-19-17;1-14(2,3)18-16-13(17)12-8-10-6-4-5-7-11(10)9-15-12;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;1-4(2,3)6-5/h4-12,15-16H,13-14H2,1-3H3;1-9,12-13,22H,10-11H2;4-9H,1-3H3,(H,16,17);1-6H,(H,12,13);5H2,1-3H3
InChIKeyRVMCBNULVQWFLJ-UHFFFAOYSA-N
XLogP13.26
TPSA232.52 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.39
LogP ≤ 513.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide?
The IUPAC name of O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide (CID 160740248) is O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide?
The canonical SMILES for O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide is CC(C)(C)ON.CC(C)(C)ON(CCc1ccccc1)C(=O)c1cc2ccccc2cn1.CC(C)(C)ONC(=O)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.O=C(c1cc2ccccc2cn1)N(O)CCc1ccccc1.
What is the InChIKey of O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide?
The InChIKey is RVMCBNULVQWFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2.C18H16N2O2.C14H16N2O2.C10H7NO2.C4H11NO/c1-22(2,3)26-24(14-13-17-9-5-4-6-10-17)21(25)20-15-18-11-7-8-12-19(18)16-23-20;21-18(20(22)11-10-14-6-2-1-3-7-14)17-12-15-8-4-5-9-16(15)13-19-17;1-14(2,3)18-16-13(17)12-8-10-6-4-5-7-11(10)9-15-12;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;1-4(2,3)6-5/h4-12,15-16H,13-14H2,1-3H3;1-9,12-13,22H,10-11H2;4-9H,1-3H3,(H,16,17);1-6H,(H,12,13);5H2,1-3H3.
What are the key properties of O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide?
O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide has a molecular weight of 1147.39 g/mol, XLogP of 13.26, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butylhydroxylamine;N-hydroxy-N-(2-phenylethyl)isoquinoline-3-carboxamide;isoquinoline-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]isoquinoline-3-carboxamide;N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 160740248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).