3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid

C20H29NO3 — CID 110457597

IUPAC3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid
SMILESCCCCCCN1C(=O)c2ccccc2C(C(=O)O)C1(CC)CC
InChIInChI=1S/C20H29NO3/c1-4-7-8-11-14-21-18(22)16-13-10-9-12-15(16)17(19(23)24)20(21,5-2)6-3/h9-10,12-13,17H,4-8,11,14H2,1-3H3,(H,23,24)
InChIKeyBUGSUAWNDGIVKW-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.45
Rot. Bonds8

About 3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid

3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid (PubChem CID 110457597) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid
PubChem CID110457597
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid
SMILESCCCCCCN1C(=O)c2ccccc2C(C(=O)O)C1(CC)CC
InChIInChI=1S/C20H29NO3/c1-4-7-8-11-14-21-18(22)16-13-10-9-12-15(16)17(19(23)24)20(21,5-2)6-3/h9-10,12-13,17H,4-8,11,14H2,1-3H3,(H,23,24)
InChIKeyBUGSUAWNDGIVKW-UHFFFAOYSA-N
XLogP4.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid?
The IUPAC name of 3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid (CID 110457597) is 3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid is CCCCCCN1C(=O)c2ccccc2C(C(=O)O)C1(CC)CC.
What is the InChIKey of 3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid?
The InChIKey is BUGSUAWNDGIVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-4-7-8-11-14-21-18(22)16-13-10-9-12-15(16)17(19(23)24)20(21,5-2)6-3/h9-10,12-13,17H,4-8,11,14H2,1-3H3,(H,23,24).
What are the key properties of 3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid?
3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-2-hexyl-1-oxo-4H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 110457597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).