3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid

C19H22N2O3 — CID 130403079

IUPAC3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid
SMILESCC1(C)CCc2c(cnc(-c3ccccc3CON)c2C(=O)O)C1
InChIInChI=1S/C19H22N2O3/c1-19(2)8-7-14-13(9-19)10-21-17(16(14)18(22)23)15-6-4-3-5-12(15)11-24-20/h3-6,10H,7-9,11,20H2,1-2H3,(H,22,23)
InChIKeySBHFQUGQFMKRPD-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.35
Rot. Bonds4

About 3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid

3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid (PubChem CID 130403079) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid
PubChem CID130403079
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid
SMILESCC1(C)CCc2c(cnc(-c3ccccc3CON)c2C(=O)O)C1
InChIInChI=1S/C19H22N2O3/c1-19(2)8-7-14-13(9-19)10-21-17(16(14)18(22)23)15-6-4-3-5-12(15)11-24-20/h3-6,10H,7-9,11,20H2,1-2H3,(H,22,23)
InChIKeySBHFQUGQFMKRPD-UHFFFAOYSA-N
XLogP3.35
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(hydrazinylmethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxylic acid
CID 130403421
7,7-dimethyl-2-[2-(methylaminomethyl)phenyl]-6,8-dihydro-5H-naphthalene-1-carboxylic acid
CID 130399064
5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239761
5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 130403722
2-[[5-[2-(hydrazinylmethyl)phenyl]-2-pyridinyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403757
2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403202
5,5-dimethyl-2-[2-[[methyl(3-methylbutyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399128
2-[2-[[amino(pyridin-2-ylmethyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403097
2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239945
5,5-dimethyl-2-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399092
2-[3-[(dimethylamino)methyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398845
2-[2-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399127

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid?
The IUPAC name of 3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid (CID 130403079) is 3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid is CC1(C)CCc2c(cnc(-c3ccccc3CON)c2C(=O)O)C1.
What is the InChIKey of 3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid?
The InChIKey is SBHFQUGQFMKRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-19(2)8-7-14-13(9-19)10-21-17(16(14)18(22)23)15-6-4-3-5-12(15)11-24-20/h3-6,10H,7-9,11,20H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid?
3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminooxymethyl)phenyl]-7,7-dimethyl-6,8-dihydro-5H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 130403079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).