[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

C24H23Cl2N3O4 — CID 46611126

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESCC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C24H23Cl2N3O4/c1-14(22(30)28-20-13-16(25)8-10-18(20)26)33-24(32)15-7-9-17-19(12-15)27-21-6-4-2-3-5-11-29(21)23(17)31/h7-10,12-14H,2-6,11H2,1H3,(H,28,30)
InChIKeyWMURJSIEXVFZJL-UHFFFAOYSA-N
MW488.37 g/mol
LogP5.00
Rot. Bonds4

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate (PubChem CID 46611126) has the molecular formula C24H23Cl2N3O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
PubChem CID46611126
Molecular FormulaC24H23Cl2N3O4
Molecular Weight488.37 g/mol
Exact Mass487.11
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
SMILESCC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C24H23Cl2N3O4/c1-14(22(30)28-20-13-16(25)8-10-18(20)26)33-24(32)15-7-9-17-19(12-15)27-21-6-4-2-3-5-11-29(21)23(17)31/h7-10,12-14H,2-6,11H2,1H3,(H,28,30)
InChIKeyWMURJSIEXVFZJL-UHFFFAOYSA-N
XLogP5.00
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate with MolForge

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Related Compounds

[(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-(2-fluoroanilino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2538896
[(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-(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-(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
[1-(2-methylpropylcarbamoylamino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 42933589
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525940
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4264559
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 55424613

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [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) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is CC(OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is WMURJSIEXVFZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4/c1-14(22(30)28-20-13-16(25)8-10-18(20)26)33-24(32)15-7-9-17-19(12-15)27-21-6-4-2-3-5-11-29(21)23(17)31/h7-10,12-14H,2-6,11H2,1H3,(H,28,30).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 488.37 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 46611126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).