2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid

C20H27NO3 — CID 110457694

IUPAC2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
SMILESCCCCCCN1C(=O)c2ccccc2C(C(=O)O)C12CCCC2
InChIInChI=1S/C20H27NO3/c1-2-3-4-9-14-21-18(22)16-11-6-5-10-15(16)17(19(23)24)20(21)12-7-8-13-20/h5-6,10-11,17H,2-4,7-9,12-14H2,1H3,(H,23,24)
InChIKeyKZLPTWMICXRSRK-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.20
Rot. Bonds6

About 2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid

2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid (PubChem CID 110457694) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
PubChem CID110457694
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
SMILESCCCCCCN1C(=O)c2ccccc2C(C(=O)O)C12CCCC2
InChIInChI=1S/C20H27NO3/c1-2-3-4-9-14-21-18(22)16-11-6-5-10-15(16)17(19(23)24)20(21)12-7-8-13-20/h5-6,10-11,17H,2-4,7-9,12-14H2,1H3,(H,23,24)
InChIKeyKZLPTWMICXRSRK-UHFFFAOYSA-N
XLogP4.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.20
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 2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The IUPAC name of 2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid (CID 110457694) is 2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid.
What is the SMILES notation for 2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The canonical SMILES for 2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid is CCCCCCN1C(=O)c2ccccc2C(C(=O)O)C12CCCC2.
What is the InChIKey of 2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The InChIKey is KZLPTWMICXRSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-2-3-4-9-14-21-18(22)16-11-6-5-10-15(16)17(19(23)24)20(21)12-7-8-13-20/h5-6,10-11,17H,2-4,7-9,12-14H2,1H3,(H,23,24).
What are the key properties of 2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid is sourced from PubChem (CID 110457694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).