4-pentoxyisoquinoline-3-carboxylic acid

C15H17NO3 — CID 174334672

IUPAC4-pentoxyisoquinoline-3-carboxylic acid
SMILESCCCCCOc1c(C(=O)O)ncc2ccccc12
InChIInChI=1S/C15H17NO3/c1-2-3-6-9-19-14-12-8-5-4-7-11(12)10-16-13(14)15(17)18/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)
InChIKeyRYJKFWQALAGGHZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.50
Rot. Bonds6

About 4-pentoxyisoquinoline-3-carboxylic acid

4-pentoxyisoquinoline-3-carboxylic acid (PubChem CID 174334672) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-pentoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-pentoxyisoquinoline-3-carboxylic acid
PubChem CID174334672
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-pentoxyisoquinoline-3-carboxylic acid
SMILESCCCCCOc1c(C(=O)O)ncc2ccccc12
InChIInChI=1S/C15H17NO3/c1-2-3-6-9-19-14-12-8-5-4-7-11(12)10-16-13(14)15(17)18/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)
InChIKeyRYJKFWQALAGGHZ-UHFFFAOYSA-N
XLogP3.50
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-pentoxyquinoline-3-carboxylic acid
CID 61339358
1-(1-hexoxynaphthalen-2-yl)ethanone
CID 43474263
3-pentoxyquinoline-4-carboxylic acid
CID 79593988
3-pentoxy-1H-indole-2-carboxylic acid
CID 174363847
4-butoxyquinoline-3-carboxylic acid
CID 61339357
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
9,10-dioctoxyanthracene
CID 21304201
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate
CID 69069854
(1S)-1-(1-hexoxynaphthalen-2-yl)ethanol
CID 78944606
4-butoxy-3-ethoxypyridine-2-carboxylic acid
CID 22923784
3-heptoxy-6-methylpyridine-2-carboxylic acid
CID 79156653

Frequently Asked Questions

What is the IUPAC name of 4-pentoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 4-pentoxyisoquinoline-3-carboxylic acid (CID 174334672) is 4-pentoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 4-pentoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 4-pentoxyisoquinoline-3-carboxylic acid is CCCCCOc1c(C(=O)O)ncc2ccccc12.
What is the InChIKey of 4-pentoxyisoquinoline-3-carboxylic acid?
The InChIKey is RYJKFWQALAGGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-3-6-9-19-14-12-8-5-4-7-11(12)10-16-13(14)15(17)18/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18).
What are the key properties of 4-pentoxyisoquinoline-3-carboxylic acid?
4-pentoxyisoquinoline-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 174334672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).