amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium

C17H18N3O2+ — CID 173305762

IUPACamino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium
SMILESN[N+](=O)c1ccc(CC(=O)C2NCCc3ccccc32)cc1
InChIInChI=1S/C17H18N3O2/c18-20(22)14-7-5-12(6-8-14)11-16(21)17-15-4-2-1-3-13(15)9-10-19-17/h1-8,17,19H,9-11H2,(H2,18,22)/q+1
InChIKeyNBLGMGGQHNQZRW-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.97
Rot. Bonds4

About amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium

amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium (PubChem CID 173305762) has the molecular formula C17H18N3O2+ and a molecular weight of 296.35 g/mol. Its IUPAC name is amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium.

Molecular Properties

Compound Nameamino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium
PubChem CID173305762
Molecular FormulaC17H18N3O2+
Molecular Weight296.35 g/mol
Exact Mass296.14
IUPAC Nameamino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium
SMILESN[N+](=O)c1ccc(CC(=O)C2NCCc3ccccc32)cc1
InChIInChI=1S/C17H18N3O2/c18-20(22)14-7-5-12(6-8-14)11-16(21)17-15-4-2-1-3-13(15)9-10-19-17/h1-8,17,19H,9-11H2,(H2,18,22)/q+1
InChIKeyNBLGMGGQHNQZRW-UHFFFAOYSA-N
XLogP1.97
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 116561998
2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 116561963
2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 116561991
1-(2,3-dihydro-1H-isoindol-1-yl)-2-phenylethanone
CID 90758928
1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 122531352
3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
CID 116562104
(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116561967
(3-amino-2,2-dimethylpropyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 54185238
N-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62996110

Frequently Asked Questions

What is the IUPAC name of amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium?
The IUPAC name of amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium (CID 173305762) is amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium.
What is the SMILES notation for amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium?
The canonical SMILES for amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium is N[N+](=O)c1ccc(CC(=O)C2NCCc3ccccc32)cc1.
What is the InChIKey of amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium?
The InChIKey is NBLGMGGQHNQZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3O2/c18-20(22)14-7-5-12(6-8-14)11-16(21)17-15-4-2-1-3-13(15)9-10-19-17/h1-8,17,19H,9-11H2,(H2,18,22)/q+1.
What are the key properties of amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium?
amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium has a molecular weight of 296.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-oxo-[4-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethyl]phenyl]azanium is sourced from PubChem (CID 173305762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).