5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione

C17H21NO2 — CID 125479500

IUPAC5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C([C@H]2NCCc3ccccc32)C(=O)C1
InChIInChI=1S/C17H21NO2/c1-17(2)9-13(19)15(14(20)10-17)16-12-6-4-3-5-11(12)7-8-18-16/h3-6,15-16,18H,7-10H2,1-2H3/t16-/m0/s1
InChIKeyDEJOZQOFDYXLAP-INIZCTEOSA-N
MW271.36 g/mol
LogP2.45
Rot. Bonds1

About 5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione

5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione (PubChem CID 125479500) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione
PubChem CID125479500
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C([C@H]2NCCc3ccccc32)C(=O)C1
InChIInChI=1S/C17H21NO2/c1-17(2)9-13(19)15(14(20)10-17)16-12-6-4-3-5-11(12)7-8-18-16/h3-6,15-16,18H,7-10H2,1-2H3/t16-/m0/s1
InChIKeyDEJOZQOFDYXLAP-INIZCTEOSA-N
XLogP2.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione (CID 125479500) is 5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione is CC1(C)CC(=O)C([C@H]2NCCc3ccccc32)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione?
The InChIKey is DEJOZQOFDYXLAP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2)9-13(19)15(14(20)10-17)16-12-6-4-3-5-11(12)7-8-18-16/h3-6,15-16,18H,7-10H2,1-2H3/t16-/m0/s1.
What are the key properties of 5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione has a molecular weight of 271.36 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 125479500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).