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

C18H21NO2 — CID 135420345

IUPAC3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one
SMILESCc1cccc2c1CC(C)(C)N=C2C1=C(O)CCCC1=O
InChIInChI=1S/C18H21NO2/c1-11-6-4-7-12-13(11)10-18(2,3)19-17(12)16-14(20)8-5-9-15(16)21/h4,6-7,20H,5,8-10H2,1-3H3
InChIKeyMRANJQWKLBJPOF-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.68
Rot. Bonds1

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

3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one (PubChem CID 135420345) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one
PubChem CID135420345
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one
SMILESCc1cccc2c1CC(C)(C)N=C2C1=C(O)CCCC1=O
InChIInChI=1S/C18H21NO2/c1-11-6-4-7-12-13(11)10-18(2,3)19-17(12)16-14(20)8-5-9-15(16)21/h4,6-7,20H,5,8-10H2,1-3H3
InChIKeyMRANJQWKLBJPOF-UHFFFAOYSA-N
XLogP3.68
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one (CID 135420345) is 3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one is Cc1cccc2c1CC(C)(C)N=C2C1=C(O)CCCC1=O.
What is the InChIKey of 3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one?
The InChIKey is MRANJQWKLBJPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11-6-4-7-12-13(11)10-18(2,3)19-17(12)16-14(20)8-5-9-15(16)21/h4,6-7,20H,5,8-10H2,1-3H3.
What are the key properties of 3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one?
3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one has a molecular weight of 283.37 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3,3,5-trimethyl-4H-isoquinolin-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 135420345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).