5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione

C21H21NO2 — CID 175924524

IUPAC5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione
SMILESO=C1NC(=O)C2(CCCCC2)c2c(Cc3ccccc3)cccc21
InChIInChI=1S/C21H21NO2/c23-19-17-11-7-10-16(14-15-8-3-1-4-9-15)18(17)21(20(24)22-19)12-5-2-6-13-21/h1,3-4,7-11H,2,5-6,12-14H2,(H,22,23,24)
InChIKeyDLZYAOUQVBVIJJ-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.75
Rot. Bonds2

About 5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione

5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione (PubChem CID 175924524) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione.

Molecular Properties

Compound Name5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione
PubChem CID175924524
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione
SMILESO=C1NC(=O)C2(CCCCC2)c2c(Cc3ccccc3)cccc21
InChIInChI=1S/C21H21NO2/c23-19-17-11-7-10-16(14-15-8-3-1-4-9-15)18(17)21(20(24)22-19)12-5-2-6-13-21/h1,3-4,7-11H,2,5-6,12-14H2,(H,22,23,24)
InChIKeyDLZYAOUQVBVIJJ-UHFFFAOYSA-N
XLogP3.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione?
The IUPAC name of 5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione (CID 175924524) is 5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione.
What is the SMILES notation for 5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione?
The canonical SMILES for 5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione is O=C1NC(=O)C2(CCCCC2)c2c(Cc3ccccc3)cccc21.
What is the InChIKey of 5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione?
The InChIKey is DLZYAOUQVBVIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-19-17-11-7-10-16(14-15-8-3-1-4-9-15)18(17)21(20(24)22-19)12-5-2-6-13-21/h1,3-4,7-11H,2,5-6,12-14H2,(H,22,23,24).
What are the key properties of 5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione?
5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione has a molecular weight of 319.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-benzylspiro[cyclohexane-1,4'-isoquinoline]-1',3'-dione is sourced from PubChem (CID 175924524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).