2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C21H17N3O4 — CID 17483423

IUPAC2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESN#Cc1ccc(OCCOC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIInChI=1S/C21H17N3O4/c22-13-14-3-6-16(7-4-14)27-10-11-28-21(26)15-5-8-17-18(12-15)23-19-2-1-9-24(19)20(17)25/h3-8,12H,1-2,9-11H2
InChIKeyVQXYXNHEJXDBFN-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.45
Rot. Bonds5

About 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 17483423) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID17483423
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESN#Cc1ccc(OCCOC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIInChI=1S/C21H17N3O4/c22-13-14-3-6-16(7-4-14)27-10-11-28-21(26)15-5-8-17-18(12-15)23-19-2-1-9-24(19)20(17)25/h3-8,12H,1-2,9-11H2
InChIKeyVQXYXNHEJXDBFN-UHFFFAOYSA-N
XLogP2.45
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate with MolForge

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Related Compounds

2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094
2-(4-methylphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2107315
2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647097
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
2-methylpropyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9362949
[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539308
2-(1,3-dioxoisoindol-2-yl)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644736
2-(2-fluorophenyl)sulfanylethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525997
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2651375
(2-methylphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525977
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2647234

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 17483423) is 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is N#Cc1ccc(OCCOC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is VQXYXNHEJXDBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c22-13-14-3-6-16(7-4-14)27-10-11-28-21(26)15-5-8-17-18(12-15)23-19-2-1-9-24(19)20(17)25/h3-8,12H,1-2,9-11H2.
What are the key properties of 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 17483423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).