(3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C21H20N2O3 — CID 9488858

IUPAC(3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC(C)c1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1
InChIInChI=1S/C21H20N2O3/c1-13(2)14-5-3-6-16(11-14)26-21(25)15-8-9-17-18(12-15)22-19-7-4-10-23(19)20(17)24/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3
InChIKeyBGNKLPKLTAFOMD-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.69
Rot. Bonds3

About (3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

(3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 9488858) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID9488858
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC(C)c1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1
InChIInChI=1S/C21H20N2O3/c1-13(2)14-5-3-6-16(11-14)26-21(25)15-8-9-17-18(12-15)22-19-7-4-10-23(19)20(17)24/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3
InChIKeyBGNKLPKLTAFOMD-UHFFFAOYSA-N
XLogP3.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 24980602
(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2648499
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525853
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525957
N'-(3-methoxybenzoyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873287
(4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 9097836
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525940
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525928
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525973
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2394909
(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 (3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of (3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 9488858) is (3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for (3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for (3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is CC(C)c1cccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1.
What is the InChIKey of (3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is BGNKLPKLTAFOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13(2)14-5-3-6-16(11-14)26-21(25)15-8-9-17-18(12-15)22-19-7-4-10-23(19)20(17)24/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3.
What are the key properties of (3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
(3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 9488858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).