6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one

C17H27NO — CID 58796852

IUPAC6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one
SMILESCC(C)c1cc2c(c(=O)n1C(C)C)CCC(C)(C)C2
InChIInChI=1S/C17H27NO/c1-11(2)15-9-13-10-17(5,6)8-7-14(13)16(19)18(15)12(3)4/h9,11-12H,7-8,10H2,1-6H3
InChIKeyBPHNVJATNJMXRJ-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.07
Rot. Bonds2

About 6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one

6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one (PubChem CID 58796852) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one.

Molecular Properties

Compound Name6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one
PubChem CID58796852
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one
SMILESCC(C)c1cc2c(c(=O)n1C(C)C)CCC(C)(C)C2
InChIInChI=1S/C17H27NO/c1-11(2)15-9-13-10-17(5,6)8-7-14(13)16(19)18(15)12(3)4/h9,11-12H,7-8,10H2,1-6H3
InChIKeyBPHNVJATNJMXRJ-UHFFFAOYSA-N
XLogP4.07
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one?
The IUPAC name of 6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one (CID 58796852) is 6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one.
What is the SMILES notation for 6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one?
The canonical SMILES for 6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one is CC(C)c1cc2c(c(=O)n1C(C)C)CCC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one?
The InChIKey is BPHNVJATNJMXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-11(2)15-9-13-10-17(5,6)8-7-14(13)16(19)18(15)12(3)4/h9,11-12H,7-8,10H2,1-6H3.
What are the key properties of 6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one?
6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one has a molecular weight of 261.41 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2,3-di(propan-2-yl)-7,8-dihydro-5H-isoquinolin-1-one is sourced from PubChem (CID 58796852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).