2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

C12H13NO — CID 4314166

IUPAC2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESO=C1CCC2c3ccccc3CCN12
InChIInChI=1S/C12H13NO/c14-12-6-5-11-10-4-2-1-3-9(10)7-8-13(11)12/h1-4,11H,5-8H2
InChIKeyVQYIYWXYWNPTSF-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.91
Rot. Bonds

About 2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 4314166) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
PubChem CID4314166
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESO=C1CCC2c3ccccc3CCN12
InChIInChI=1S/C12H13NO/c14-12-6-5-11-10-4-2-1-3-9(10)7-8-13(11)12/h1-4,11H,5-8H2
InChIKeyVQYIYWXYWNPTSF-UHFFFAOYSA-N
XLogP1.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of 2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (CID 4314166) is 2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for 2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for 2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is O=C1CCC2c3ccccc3CCN12.
What is the InChIKey of 2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is VQYIYWXYWNPTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c14-12-6-5-11-10-4-2-1-3-9(10)7-8-13(11)12/h1-4,11H,5-8H2.
What are the key properties of 2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 187.24 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 4314166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).