2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one

C11H14N2O — CID 91287772

IUPAC2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one
SMILESO=C1NCC2CC3C=CC=CC3CN12
InChIInChI=1S/C11H14N2O/c14-11-12-6-10-5-8-3-1-2-4-9(8)7-13(10)11/h1-4,8-10H,5-7H2,(H,12,14)
InChIKeyPQSQTAFHMMFDKD-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.14
Rot. Bonds

About 2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one

2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one (PubChem CID 91287772) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one.

Molecular Properties

Compound Name2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one
PubChem CID91287772
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one
SMILESO=C1NCC2CC3C=CC=CC3CN12
InChIInChI=1S/C11H14N2O/c14-11-12-6-10-5-8-3-1-2-4-9(8)7-13(10)11/h1-4,8-10H,5-7H2,(H,12,14)
InChIKeyPQSQTAFHMMFDKD-UHFFFAOYSA-N
XLogP1.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one?
The IUPAC name of 2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one (CID 91287772) is 2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one.
What is the SMILES notation for 2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one?
The canonical SMILES for 2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one is O=C1NCC2CC3C=CC=CC3CN12.
What is the InChIKey of 2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one?
The InChIKey is PQSQTAFHMMFDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c14-11-12-6-10-5-8-3-1-2-4-9(8)7-13(10)11/h1-4,8-10H,5-7H2,(H,12,14).
What are the key properties of 2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one?
2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one has a molecular weight of 190.25 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5a,9a,10,10a-hexahydro-1H-imidazo[1,5-b]isoquinolin-3-one is sourced from PubChem (CID 91287772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).