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

C16H23NO2 — CID 65260489

IUPAC2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)CC(C)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-11(2)8-12(3)17-9-13-6-4-5-7-14(13)15(10-17)16(18)19/h4-7,11-12,15H,8-10H2,1-3H3,(H,18,19)
InChIKeyNGNMAQQUKCXDFM-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.11
Rot. Bonds4

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

2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260489) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260489
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)CC(C)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-11(2)8-12(3)17-9-13-6-4-5-7-14(13)15(10-17)16(18)19/h4-7,11-12,15H,8-10H2,1-3H3,(H,18,19)
InChIKeyNGNMAQQUKCXDFM-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260527
2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260571
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(3-propan-2-ylcyclobutyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103565190
2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 106727569
2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260962
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 104553147
2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260469
2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261095
2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260864

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260489) is 2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC(C)CC(C)N1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is NGNMAQQUKCXDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)8-12(3)17-9-13-6-4-5-7-14(13)15(10-17)16(18)19/h4-7,11-12,15H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).