benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H24ClN3O4 — CID 123173361

IUPACbenzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESNC(COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)OCc1ccccc1)=NO
InChIInChI=1S/C25H24ClN3O4/c26-19-10-11-22(32-16-23(27)28-31)21(14-19)24-20-9-5-4-8-18(20)12-13-29(24)25(30)33-15-17-6-2-1-3-7-17/h1-11,14,24,31H,12-13,15-16H2,(H2,27,28)
InChIKeyPXWSBSVMZPGMMU-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.75
Rot. Bonds6

About benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 123173361) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID123173361
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Namebenzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESNC(COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)OCc1ccccc1)=NO
InChIInChI=1S/C25H24ClN3O4/c26-19-10-11-22(32-16-23(27)28-31)21(14-19)24-20-9-5-4-8-18(20)12-13-29(24)25(30)33-15-17-6-2-1-3-7-17/h1-11,14,24,31H,12-13,15-16H2,(H2,27,28)
InChIKeyPXWSBSVMZPGMMU-UHFFFAOYSA-N
XLogP4.75
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66654165
2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654575
2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66653892
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654621
2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid
CID 90022085
2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 87091604
2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387333
benzyl 1-(5-chloro-2-prop-2-enoxyphenyl)-5-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 118387344

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 123173361) is benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is NC(COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)OCc1ccccc1)=NO.
What is the InChIKey of benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PXWSBSVMZPGMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c26-19-10-11-22(32-16-23(27)28-31)21(14-19)24-20-9-5-4-8-18(20)12-13-29(24)25(30)33-15-17-6-2-1-3-7-17/h1-11,14,24,31H,12-13,15-16H2,(H2,27,28).
What are the key properties of benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 465.94 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 123173361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).