4-(4-tert-butylisoquinolin-7-yl)butanoic acid

C17H21NO2 — CID 117431420

IUPAC4-(4-tert-butylisoquinolin-7-yl)butanoic acid
SMILESCC(C)(C)c1cncc2cc(CCCC(=O)O)ccc12
InChIInChI=1S/C17H21NO2/c1-17(2,3)15-11-18-10-13-9-12(7-8-14(13)15)5-4-6-16(19)20/h7-11H,4-6H2,1-3H3,(H,19,20)
InChIKeyXCERRNCLRYZTSK-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.94
Rot. Bonds4

About 4-(4-tert-butylisoquinolin-7-yl)butanoic acid

4-(4-tert-butylisoquinolin-7-yl)butanoic acid (PubChem CID 117431420) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(4-tert-butylisoquinolin-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylisoquinolin-7-yl)butanoic acid
PubChem CID117431420
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-(4-tert-butylisoquinolin-7-yl)butanoic acid
SMILESCC(C)(C)c1cncc2cc(CCCC(=O)O)ccc12
InChIInChI=1S/C17H21NO2/c1-17(2,3)15-11-18-10-13-9-12(7-8-14(13)15)5-4-6-16(19)20/h7-11H,4-6H2,1-3H3,(H,19,20)
InChIKeyXCERRNCLRYZTSK-UHFFFAOYSA-N
XLogP3.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methylisoquinolin-7-yl)butanoic acid
CID 117330539
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine
CID 117424153
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
CID 117108398
4-(1,3-dimethylindazol-6-yl)butanoic acid
CID 117336304
4-(2-methyl-1-benzofuran-5-yl)butanoic acid
CID 83888027
4-(5-bromo-3-pyridinyl)butanoic acid
CID 104813709
10-naphthalen-2-yldecanoic acid
CID 21478009
4-(3-tert-butyl-5-methylphenyl)butanoic acid
CID 56976485
4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid
CID 21191564

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylisoquinolin-7-yl)butanoic acid?
The IUPAC name of 4-(4-tert-butylisoquinolin-7-yl)butanoic acid (CID 117431420) is 4-(4-tert-butylisoquinolin-7-yl)butanoic acid.
What is the SMILES notation for 4-(4-tert-butylisoquinolin-7-yl)butanoic acid?
The canonical SMILES for 4-(4-tert-butylisoquinolin-7-yl)butanoic acid is CC(C)(C)c1cncc2cc(CCCC(=O)O)ccc12.
What is the InChIKey of 4-(4-tert-butylisoquinolin-7-yl)butanoic acid?
The InChIKey is XCERRNCLRYZTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2,3)15-11-18-10-13-9-12(7-8-14(13)15)5-4-6-16(19)20/h7-11H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 4-(4-tert-butylisoquinolin-7-yl)butanoic acid?
4-(4-tert-butylisoquinolin-7-yl)butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylisoquinolin-7-yl)butanoic acid is sourced from PubChem (CID 117431420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).