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

C15H19NO — CID 82128414

IUPAC4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one
SMILESCCCC1CNC(=O)c2cc3c(cc21)CCC3
InChIInChI=1S/C15H19NO/c1-2-4-12-9-16-15(17)14-8-11-6-3-5-10(11)7-13(12)14/h7-8,12H,2-6,9H2,1H3,(H,16,17)
InChIKeyITYJPMVKICTZRQ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.80
Rot. Bonds2

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

4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one (PubChem CID 82128414) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one.

Molecular Properties

Compound Name4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one
PubChem CID82128414
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one
SMILESCCCC1CNC(=O)c2cc3c(cc21)CCC3
InChIInChI=1S/C15H19NO/c1-2-4-12-9-16-15(17)14-8-11-6-3-5-10(11)7-13(12)14/h7-8,12H,2-6,9H2,1H3,(H,16,17)
InChIKeyITYJPMVKICTZRQ-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one?
The IUPAC name of 4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one (CID 82128414) is 4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one.
What is the SMILES notation for 4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one?
The canonical SMILES for 4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one is CCCC1CNC(=O)c2cc3c(cc21)CCC3.
What is the InChIKey of 4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one?
The InChIKey is ITYJPMVKICTZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-2-4-12-9-16-15(17)14-8-11-6-3-5-10(11)7-13(12)14/h7-8,12H,2-6,9H2,1H3,(H,16,17).
What are the key properties of 4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one?
4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one has a molecular weight of 229.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2,3,4,6,7,8-hexahydrocyclopenta[g]isoquinolin-1-one is sourced from PubChem (CID 82128414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).