[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C23H21N3O5 — CID 8525824

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIInChI=1S/C23H21N3O5/c1-13(27)15-5-8-17(9-6-15)24-21(28)14(2)31-23(30)16-7-10-18-19(12-16)25-20-4-3-11-26(20)22(18)29/h5-10,12,14H,3-4,11H2,1-2H3,(H,24,28)/t14-/m0/s1
InChIKeyCLYQIKGTQQVJLV-AWEZNQCLSA-N
MW419.44 g/mol
LogP2.73
Rot. Bonds5

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 8525824) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID8525824
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIInChI=1S/C23H21N3O5/c1-13(27)15-5-8-17(9-6-15)24-21(28)14(2)31-23(30)16-7-10-18-19(12-16)25-20-4-3-11-26(20)22(18)29/h5-10,12,14H,3-4,11H2,1-2H3,(H,24,28)/t14-/m0/s1
InChIKeyCLYQIKGTQQVJLV-AWEZNQCLSA-N
XLogP2.73
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8735285
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8735286
[(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-(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
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2538896
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8735266
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2394909
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2119670
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525957
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124256
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525951

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 8525824) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is CLYQIKGTQQVJLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13(27)15-5-8-17(9-6-15)24-21(28)14(2)31-23(30)16-7-10-18-19(12-16)25-20-4-3-11-26(20)22(18)29/h5-10,12,14H,3-4,11H2,1-2H3,(H,24,28)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 8525824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).