4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one

C13H15NO — CID 82125995

IUPAC4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one
SMILESCC1CNC(=O)c2cc3c(cc21)CCC3
InChIInChI=1S/C13H15NO/c1-8-7-14-13(15)12-6-10-4-2-3-9(10)5-11(8)12/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyKEPXBGKBDUESEI-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.02
Rot. Bonds

About 4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one

4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one (PubChem CID 82125995) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one.

Molecular Properties

Compound Name4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one
PubChem CID82125995
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one
SMILESCC1CNC(=O)c2cc3c(cc21)CCC3
InChIInChI=1S/C13H15NO/c1-8-7-14-13(15)12-6-10-4-2-3-9(10)5-11(8)12/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyKEPXBGKBDUESEI-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one?
The IUPAC name of 4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one (CID 82125995) is 4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one.
What is the SMILES notation for 4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one?
The canonical SMILES for 4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one is CC1CNC(=O)c2cc3c(cc21)CCC3.
What is the InChIKey of 4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one?
The InChIKey is KEPXBGKBDUESEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-8-7-14-13(15)12-6-10-4-2-3-9(10)5-11(8)12/h5-6,8H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one?
4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one has a molecular weight of 201.27 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one is sourced from PubChem (CID 82125995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).