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

C18H23NO3 — CID 53214404

IUPAC2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
SMILESCCCCN1C(=O)c2ccccc2C(C(=O)O)C12CCCC2
InChIInChI=1S/C18H23NO3/c1-2-3-12-19-16(20)14-9-5-4-8-13(14)15(17(21)22)18(19)10-6-7-11-18/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,21,22)
InChIKeyBGNZXLDNFOKYHZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.42
Rot. Bonds4

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

2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid (PubChem CID 53214404) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
PubChem CID53214404
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
SMILESCCCCN1C(=O)c2ccccc2C(C(=O)O)C12CCCC2
InChIInChI=1S/C18H23NO3/c1-2-3-12-19-16(20)14-9-5-4-8-13(14)15(17(21)22)18(19)10-6-7-11-18/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,21,22)
InChIKeyBGNZXLDNFOKYHZ-UHFFFAOYSA-N
XLogP3.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The IUPAC name of 2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid (CID 53214404) is 2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid.
What is the SMILES notation for 2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The canonical SMILES for 2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid is CCCCN1C(=O)c2ccccc2C(C(=O)O)C12CCCC2.
What is the InChIKey of 2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The InChIKey is BGNZXLDNFOKYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-3-12-19-16(20)14-9-5-4-8-13(14)15(17(21)22)18(19)10-6-7-11-18/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3,(H,21,22).
What are the key properties of 2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid is sourced from PubChem (CID 53214404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).