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

C22H18N4O4 — CID 135849357

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H18N4O4/c1-12(19-24-16-6-3-2-5-14(16)20(27)25-19)30-22(29)13-8-9-15-17(11-13)23-18-7-4-10-26(18)21(15)28/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,24,25,27)/t12-/m0/s1
InChIKeyFXFGFRSJEMMRFM-LBPRGKRZSA-N
MW402.41 g/mol
LogP2.50
Rot. Bonds3

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

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 135849357) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID135849357
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H18N4O4/c1-12(19-24-16-6-3-2-5-14(16)20(27)25-19)30-22(29)13-8-9-15-17(11-13)23-18-7-4-10-26(18)21(15)28/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,24,25,27)/t12-/m0/s1
InChIKeyFXFGFRSJEMMRFM-LBPRGKRZSA-N
XLogP2.50
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 40856407
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525966
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525957
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
2-methylpropyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9362949
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 135720313
[(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
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525940
[1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 45353345
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2538896
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 135583465
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 24526812

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 135849357) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is FXFGFRSJEMMRFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-12(19-24-16-6-3-2-5-14(16)20(27)25-19)30-22(29)13-8-9-15-17(11-13)23-18-7-4-10-26(18)21(15)28/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,24,25,27)/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 135849357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).