3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one

C23H29NO2 — CID 135404024

IUPAC3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C2=NC3(CCCCCC3)Cc3ccccc32)=C(O)C1
InChIInChI=1S/C23H29NO2/c1-22(2)14-18(25)20(19(26)15-22)21-17-10-6-5-9-16(17)13-23(24-21)11-7-3-4-8-12-23/h5-6,9-10,25H,3-4,7-8,11-15H2,1-2H3
InChIKeyQZLLRJWZVNBRDC-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.33
Rot. Bonds1

About 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one (PubChem CID 135404024) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one
PubChem CID135404024
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C2=NC3(CCCCCC3)Cc3ccccc32)=C(O)C1
InChIInChI=1S/C23H29NO2/c1-22(2)14-18(25)20(19(26)15-22)21-17-10-6-5-9-16(17)13-23(24-21)11-7-3-4-8-12-23/h5-6,9-10,25H,3-4,7-8,11-15H2,1-2H3
InChIKeyQZLLRJWZVNBRDC-UHFFFAOYSA-N
XLogP5.33
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one with MolForge

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Related Compounds

3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylcyclohex-2-en-1-one
CID 135403988
2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)indol-3-one
CID 135489620
5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylcyclohexane-1,3-dione
CID 171983011
2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane]
CID 52997918
2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetamide
CID 135456520
ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate
CID 135452122
N-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-1-amine
CID 1238956
spiro[2,4-dihydronaphthalene-3,1'-cyclopentane]-1-one
CID 176640105
3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one
CID 135508587
3-hydroxy-5,5-dimethyl-2-(2-sulfanylidene-1H-quinazolin-4-yl)cyclohex-2-en-1-one
CID 136722325
N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine
CID 6955401
2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid
CID 12822852

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one (CID 135404024) is 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C2=NC3(CCCCCC3)Cc3ccccc32)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one?
The InChIKey is QZLLRJWZVNBRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-22(2)14-18(25)20(19(26)15-22)21-17-10-6-5-9-16(17)13-23(24-21)11-7-3-4-8-12-23/h5-6,9-10,25H,3-4,7-8,11-15H2,1-2H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one has a molecular weight of 351.49 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-spiro[4H-isoquinoline-3,1'-cycloheptane]-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 135404024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).