2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H27NO2 — CID 65061827

IUPAC2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCCCC(C)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-9-14(2)19-13-16-11-8-7-10-15(16)12-17(19)18(20)21/h7-8,10-11,14,17H,3-6,9,12-13H2,1-2H3,(H,20,21)
InChIKeyLYRUWETYQRQGRY-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.86
Rot. Bonds7

About 2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 65061827) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID65061827
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCCCC(C)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-9-14(2)19-13-16-11-8-7-10-15(16)12-17(19)18(20)21/h7-8,10-11,14,17H,3-6,9,12-13H2,1-2H3,(H,20,21)
InChIKeyLYRUWETYQRQGRY-UHFFFAOYSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Quinaprilat
CID 107994
(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 2733226
2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 95489
(3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 712398
2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 570005
(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
(4-Methyl-piperidin-1-YL)-phenyl-acetic acid hydrochloride
CID 16192951
2-(Methylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3770655
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid hydrochloride
CID 2724135
Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 4685119
3-Carboxy-5-phosphono-1,2,3,4-tetrahydroisoquinoline
CID 126573

Frequently Asked Questions

What is the IUPAC name of 2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 65061827) is 2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCCCCC(C)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is LYRUWETYQRQGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-4-5-6-9-14(2)19-13-16-11-8-7-10-15(16)12-17(19)18(20)21/h7-8,10-11,14,17H,3-6,9,12-13H2,1-2H3,(H,20,21).
What are the key properties of 2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 289.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 65061827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).