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

C17H23NO3 — CID 120705864

IUPAC2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-4-7-12(2)16(19)18-11-14-9-6-5-8-13(14)10-15(18)17(20)21/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,20,21)
InChIKeyVDDLYIRMABGJCS-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.85
Rot. Bonds5

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

2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 120705864) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID120705864
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-4-7-12(2)16(19)18-11-14-9-6-5-8-13(14)10-15(18)17(20)21/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,20,21)
InChIKeyVDDLYIRMABGJCS-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107146674
2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195802
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388
(3R)-2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61181690
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704
(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 56639309
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
sodium;(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydride
CID 173149694

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 120705864) is 2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VDDLYIRMABGJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-4-7-12(2)16(19)18-11-14-9-6-5-8-13(14)10-15(18)17(20)21/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 120705864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).