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

C21H19N3O2 — CID 71112615

IUPAC2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESCOCCC1Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1
InChIInChI=1S/C21H19N3O2/c1-26-11-9-16-13-20-23-19-12-15(5-7-17-4-2-3-10-22-17)6-8-18(19)21(25)24(20)14-16/h2-4,6,8,10,12,16H,9,11,13-14H2,1H3
InChIKeyKQTCBQRIMZYFJK-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.40
Rot. Bonds3

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

2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 71112615) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID71112615
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESCOCCC1Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1
InChIInChI=1S/C21H19N3O2/c1-26-11-9-16-13-20-23-19-12-15(5-7-17-4-2-3-10-22-17)6-8-18(19)21(25)24(20)14-16/h2-4,6,8,10,12,16H,9,11,13-14H2,1H3
InChIKeyKQTCBQRIMZYFJK-UHFFFAOYSA-N
XLogP2.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 71112615) is 2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is COCCC1Cc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.
What is the InChIKey of 2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is KQTCBQRIMZYFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-26-11-9-16-13-20-23-19-12-15(5-7-17-4-2-3-10-22-17)6-8-18(19)21(25)24(20)14-16/h2-4,6,8,10,12,16H,9,11,13-14H2,1H3.
What are the key properties of 2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 345.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 71112615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).