2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

C17H18N4O2S — CID 91296232

IUPAC2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESNc1cccc(CN2CCc3cc(C(=O)NO)ccc3C2)c1N=S
InChIInChI=1S/C17H18N4O2S/c18-15-3-1-2-14(16(15)20-24)10-21-7-6-11-8-12(17(22)19-23)4-5-13(11)9-21/h1-5,8,23H,6-7,9-10,18H2,(H,19,22)
InChIKeyGWJQWXRJGFOHKS-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.31
Rot. Bonds4

About 2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 91296232) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID91296232
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESNc1cccc(CN2CCc3cc(C(=O)NO)ccc3C2)c1N=S
InChIInChI=1S/C17H18N4O2S/c18-15-3-1-2-14(16(15)20-24)10-21-7-6-11-8-12(17(22)19-23)4-5-13(11)9-21/h1-5,8,23H,6-7,9-10,18H2,(H,19,22)
InChIKeyGWJQWXRJGFOHKS-UHFFFAOYSA-N
XLogP2.31
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 174310486
2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598270
6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 174298028
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
2-(1-acetylpiperidine-4-carbonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147293
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338
(6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane
CID 160793557
2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol
CID 107739144
4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
CID 61019113
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114523963
N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147372
N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 23544301

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 91296232) is 2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is Nc1cccc(CN2CCc3cc(C(=O)NO)ccc3C2)c1N=S.
What is the InChIKey of 2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is GWJQWXRJGFOHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c18-15-3-1-2-14(16(15)20-24)10-21-7-6-11-8-12(17(22)19-23)4-5-13(11)9-21/h1-5,8,23H,6-7,9-10,18H2,(H,19,22).
What are the key properties of 2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 91296232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).