2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

C12H17NO — CID 15482206

IUPAC2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESO=C1CCC2C3CCCCC3=CCN12
InChIInChI=1S/C12H17NO/c14-12-6-5-11-10-4-2-1-3-9(10)7-8-13(11)12/h7,10-11H,1-6,8H2
InChIKeyVQAHOYJNAQXKOV-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.11
Rot. Bonds

About 2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 15482206) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
PubChem CID15482206
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESO=C1CCC2C3CCCCC3=CCN12
InChIInChI=1S/C12H17NO/c14-12-6-5-11-10-4-2-1-3-9(10)7-8-13(11)12/h7,10-11H,1-6,8H2
InChIKeyVQAHOYJNAQXKOV-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of 2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (CID 15482206) is 2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for 2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for 2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is O=C1CCC2C3CCCCC3=CCN12.
What is the InChIKey of 2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is VQAHOYJNAQXKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c14-12-6-5-11-10-4-2-1-3-9(10)7-8-13(11)12/h7,10-11H,1-6,8H2.
What are the key properties of 2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 191.27 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,8,9,10,10a,10b-octahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 15482206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).