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

C21H17Cl2N3O4 — CID 2394909

IUPAC[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl2N3O4/c1-11(19(27)25-15-5-2-4-14(22)18(15)23)30-21(29)12-7-8-13-16(10-12)24-17-6-3-9-26(17)20(13)28/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,25,27)/t11-/m0/s1
InChIKeyOEVPHVUWKBSUAI-NSHDSACASA-N
MW446.29 g/mol
LogP3.83
Rot. Bonds4

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

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2394909) has the molecular formula C21H17Cl2N3O4 and a molecular weight of 446.29 g/mol. Its IUPAC name is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2394909
Molecular FormulaC21H17Cl2N3O4
Molecular Weight446.29 g/mol
Exact Mass445.06
IUPAC Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H17Cl2N3O4/c1-11(19(27)25-15-5-2-4-14(22)18(15)23)30-21(29)12-7-8-13-16(10-12)24-17-6-3-9-26(17)20(13)28/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,25,27)/t11-/m0/s1
InChIKeyOEVPHVUWKBSUAI-NSHDSACASA-N
XLogP3.83
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate with MolForge

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Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2538896
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 46611126
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525824
[(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
[(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
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2119670
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124256
[(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
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525957

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2394909) is [(2S)-1-(2,3-dichloroanilino)-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-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is OEVPHVUWKBSUAI-NSHDSACASA-N. The full InChI is InChI=1S/C21H17Cl2N3O4/c1-11(19(27)25-15-5-2-4-14(22)18(15)23)30-21(29)12-7-8-13-16(10-12)24-17-6-3-9-26(17)20(13)28/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,25,27)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 446.29 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2394909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).