3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one

C15H23NO — CID 70850493

IUPAC3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one
SMILESCc1cc2c(c(=O)n1C(C)C)CCC(C)(C)C2
InChIInChI=1S/C15H23NO/c1-10(2)16-11(3)8-12-9-15(4,5)7-6-13(12)14(16)17/h8,10H,6-7,9H2,1-5H3
InChIKeyYWCFUUPSKNCKRY-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.25
Rot. Bonds1

About 3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one

3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one (PubChem CID 70850493) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one.

Molecular Properties

Compound Name3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one
PubChem CID70850493
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one
SMILESCc1cc2c(c(=O)n1C(C)C)CCC(C)(C)C2
InChIInChI=1S/C15H23NO/c1-10(2)16-11(3)8-12-9-15(4,5)7-6-13(12)14(16)17/h8,10H,6-7,9H2,1-5H3
InChIKeyYWCFUUPSKNCKRY-UHFFFAOYSA-N
XLogP3.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one?
The IUPAC name of 3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one (CID 70850493) is 3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one.
What is the SMILES notation for 3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one?
The canonical SMILES for 3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one is Cc1cc2c(c(=O)n1C(C)C)CCC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one?
The InChIKey is YWCFUUPSKNCKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-10(2)16-11(3)8-12-9-15(4,5)7-6-13(12)14(16)17/h8,10H,6-7,9H2,1-5H3.
What are the key properties of 3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one?
3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one has a molecular weight of 233.35 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-2-propan-2-yl-7,8-dihydro-5H-isoquinolin-1-one is sourced from PubChem (CID 70850493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).