1-(4-methylpentoxy)isoquinoline-3-carboxylic acid

C16H19NO3 — CID 43343320

IUPAC1-(4-methylpentoxy)isoquinoline-3-carboxylic acid
SMILESCC(C)CCCOc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C16H19NO3/c1-11(2)6-5-9-20-15-13-8-4-3-7-12(13)10-14(17-15)16(18)19/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,18,19)
InChIKeyJIJCUVCXJTZYDQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.75
Rot. Bonds6

About 1-(4-methylpentoxy)isoquinoline-3-carboxylic acid

1-(4-methylpentoxy)isoquinoline-3-carboxylic acid (PubChem CID 43343320) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(4-methylpentoxy)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpentoxy)isoquinoline-3-carboxylic acid
PubChem CID43343320
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-(4-methylpentoxy)isoquinoline-3-carboxylic acid
SMILESCC(C)CCCOc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C16H19NO3/c1-11(2)6-5-9-20-15-13-8-4-3-7-12(13)10-14(17-15)16(18)19/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,18,19)
InChIKeyJIJCUVCXJTZYDQ-UHFFFAOYSA-N
XLogP3.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.75
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

6-(3-(Trifluoromethyl)phenoxy)picolinic acid
CID 4271775
4-Methoxy-2-quinolinecarboxylic acid
CID 594596
2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
(2E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid
CID 2451326
2-Methoxy-4-quinolinecarboxylic acid
CID 1130354
Picoxystrobin metabolite M8
CID 138394697
2-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
6-(4,6-Diphenyl-pyridin-2-yloxy)-2-methyl-hexanoic acid
CID 9976757
2-Methyl-6-(6-phenyl-4-p-tolyl-pyridin-2-yloxy)-hexanoic acid
CID 10091738
2-Methyl-6-(4-phenyl-quinolin-2-yloxy)-hexanoic acid
CID 10247237
2,2-Dimethyl-6-(4-phenyl-quinolin-2-yloxy)-hexanoic acid
CID 10248148
4''-(2-Methyl-quinolin-4-yloxymethyl)-biphenyl-2-carboxylic acid
CID 10453972

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentoxy)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-methylpentoxy)isoquinoline-3-carboxylic acid (CID 43343320) is 1-(4-methylpentoxy)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylpentoxy)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-methylpentoxy)isoquinoline-3-carboxylic acid is CC(C)CCCOc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-(4-methylpentoxy)isoquinoline-3-carboxylic acid?
The InChIKey is JIJCUVCXJTZYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(2)6-5-9-20-15-13-8-4-3-7-12(13)10-14(17-15)16(18)19/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-methylpentoxy)isoquinoline-3-carboxylic acid?
1-(4-methylpentoxy)isoquinoline-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentoxy)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 43343320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).