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

C21H21NO3 — CID 43912933

IUPAC2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C21H21NO3/c23-19-17-11-5-4-10-16(17)18(20(24)25)21(12-6-7-13-21)22(19)14-15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2,(H,24,25)
InChIKeyMOWXAAQSBVCOGG-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.82
Rot. Bonds3

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

2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid (PubChem CID 43912933) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
PubChem CID43912933
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C21H21NO3/c23-19-17-11-5-4-10-16(17)18(20(24)25)21(12-6-7-13-21)22(19)14-15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2,(H,24,25)
InChIKeyMOWXAAQSBVCOGG-UHFFFAOYSA-N
XLogP3.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The IUPAC name of 2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid (CID 43912933) is 2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The canonical SMILES for 2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2.
What is the InChIKey of 2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
The InChIKey is MOWXAAQSBVCOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c23-19-17-11-5-4-10-16(17)18(20(24)25)21(12-6-7-13-21)22(19)14-15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2,(H,24,25).
What are the key properties of 2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid?
2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid is sourced from PubChem (CID 43912933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).