2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H21NO3 — CID 65066841

IUPAC2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOCCC(C)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(8-10-19-2)16-9-7-12-5-3-4-6-13(12)14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyISYTXJVSXINRFP-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.10
Rot. Bonds5

About 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 65066841) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID65066841
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOCCC(C)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(8-10-19-2)16-9-7-12-5-3-4-6-13(12)14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyISYTXJVSXINRFP-UHFFFAOYSA-N
XLogP2.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067131
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061393
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
2-(3-methylbutylsulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 63858200
2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067036
methyl 2-[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 113369056
2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838203
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212828
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212541
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 65066841) is 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COCCC(C)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is ISYTXJVSXINRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(8-10-19-2)16-9-7-12-5-3-4-6-13(12)14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 65066841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).