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

C15H21NO3 — CID 65061393

IUPAC2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOCCC(C)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(7-8-19-2)16-10-13-6-4-3-5-12(13)9-14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyFRPBMFNITIARDH-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.92
Rot. Bonds5

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

2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 65061393) 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-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID65061393
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOCCC(C)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(7-8-19-2)16-10-13-6-4-3-5-12(13)9-14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyFRPBMFNITIARDH-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061827
2-(1-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65062071
(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061972
(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62473947
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 55126274
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65066841
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 65061393) is 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COCCC(C)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is FRPBMFNITIARDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(7-8-19-2)16-10-13-6-4-3-5-12(13)9-14(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-3-carboxylic acid?
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.92, 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-3-carboxylic acid is sourced from PubChem (CID 65061393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).