6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C18H13N3O — CID 58574855

IUPAC6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC2
InChIInChI=1S/C18H13N3O/c22-18-15-9-7-13(6-8-14-4-1-2-10-19-14)12-16(15)20-17-5-3-11-21(17)18/h1-2,4,7,9-10,12H,3,5,11H2
InChIKeyQBTCVNOGOZMAAL-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.14
Rot. Bonds

About 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 58574855) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID58574855
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC2
InChIInChI=1S/C18H13N3O/c22-18-15-9-7-13(6-8-14-4-1-2-10-19-14)12-16(15)20-17-5-3-11-21(17)18/h1-2,4,7,9-10,12H,3,5,11H2
InChIKeyQBTCVNOGOZMAAL-UHFFFAOYSA-N
XLogP2.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 58574855) is 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC2.
What is the InChIKey of 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is QBTCVNOGOZMAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c22-18-15-9-7-13(6-8-14-4-1-2-10-19-14)12-16(15)20-17-5-3-11-21(17)18/h1-2,4,7,9-10,12H,3,5,11H2.
What are the key properties of 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 287.32 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 58574855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).