5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione

C21H25NO2 — CID 171983011

IUPAC5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2=NC3(CCCC3)Cc3ccccc32)C(=O)C1
InChIInChI=1S/C21H25NO2/c1-20(2)12-16(23)18(17(24)13-20)19-15-8-4-3-7-14(15)11-21(22-19)9-5-6-10-21/h3-4,7-8,18H,5-6,9-13H2,1-2H3
InChIKeyGXFVKWJOQNSLMD-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.92
Rot. Bonds1

About 5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione

5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione (PubChem CID 171983011) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione
PubChem CID171983011
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2=NC3(CCCC3)Cc3ccccc32)C(=O)C1
InChIInChI=1S/C21H25NO2/c1-20(2)12-16(23)18(17(24)13-20)19-15-8-4-3-7-14(15)11-21(22-19)9-5-6-10-21/h3-4,7-8,18H,5-6,9-13H2,1-2H3
InChIKeyGXFVKWJOQNSLMD-UHFFFAOYSA-N
XLogP3.92
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione (CID 171983011) is 5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C2=NC3(CCCC3)Cc3ccccc32)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione?
The InChIKey is GXFVKWJOQNSLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-20(2)12-16(23)18(17(24)13-20)19-15-8-4-3-7-14(15)11-21(22-19)9-5-6-10-21/h3-4,7-8,18H,5-6,9-13H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione?
5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione has a molecular weight of 323.44 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione is sourced from PubChem (CID 171983011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).