3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C13H16N2O4 — CID 87867655

IUPAC3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCON(C)C(=O)C1Cc2ccccc2CN1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-14(19-2)12(16)11-7-9-5-3-4-6-10(9)8-15(11)13(17)18/h3-6,11H,7-8H2,1-2H3,(H,17,18)
InChIKeyGAVJREIXORFMSY-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.11
Rot. Bonds2

About 3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 87867655) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID87867655
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCON(C)C(=O)C1Cc2ccccc2CN1C(=O)O
InChIInChI=1S/C13H16N2O4/c1-14(19-2)12(16)11-7-9-5-3-4-6-10(9)8-15(11)13(17)18/h3-6,11H,7-8H2,1-2H3,(H,17,18)
InChIKeyGAVJREIXORFMSY-UHFFFAOYSA-N
XLogP1.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61194685
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 87867655) is 3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CON(C)C(=O)C1Cc2ccccc2CN1C(=O)O.
What is the InChIKey of 3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is GAVJREIXORFMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-14(19-2)12(16)11-7-9-5-3-4-6-10(9)8-15(11)13(17)18/h3-6,11H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 87867655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).