3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one

C20H25NO2 — CID 135420346

IUPAC3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one
SMILESCc1cccc2c1CC(C)(C)N=C2C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C20H25NO2/c1-12-7-6-8-13-14(12)9-20(4,5)21-18(13)17-15(22)10-19(2,3)11-16(17)23/h6-8,22H,9-11H2,1-5H3
InChIKeyBYYURSFLOCLGMG-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.32
Rot. Bonds1

About 3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one (PubChem CID 135420346) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one
PubChem CID135420346
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one
SMILESCc1cccc2c1CC(C)(C)N=C2C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C20H25NO2/c1-12-7-6-8-13-14(12)9-20(4,5)21-18(13)17-15(22)10-19(2,3)11-16(17)23/h6-8,22H,9-11H2,1-5H3
InChIKeyBYYURSFLOCLGMG-UHFFFAOYSA-N
XLogP4.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one (CID 135420346) is 3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one is Cc1cccc2c1CC(C)(C)N=C2C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one?
The InChIKey is BYYURSFLOCLGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-12-7-6-8-13-14(12)9-20(4,5)21-18(13)17-15(22)10-19(2,3)11-16(17)23/h6-8,22H,9-11H2,1-5H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one has a molecular weight of 311.43 g/mol, XLogP of 4.32, 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-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 135420346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).