ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate

C27H28N4O6 — CID 57327512

IUPACethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
SMILESCCOC(=O)c1c2c(n3cccc(OCCCN4CCN(C(C)=O)CC4)c13)C(=O)c1ncccc1C2=O
InChIInChI=1S/C27H28N4O6/c1-3-36-27(35)21-20-24(26(34)22-18(25(20)33)7-4-9-28-22)31-11-5-8-19(23(21)31)37-16-6-10-29-12-14-30(15-13-29)17(2)32/h4-5,7-9,11H,3,6,10,12-16H2,1-2H3
InChIKeyCYKFEYJPSIIOAU-UHFFFAOYSA-N
MW504.54 g/mol
LogP2.22
Rot. Bonds7

About ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate

ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate (PubChem CID 57327512) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
PubChem CID57327512
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Nameethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
SMILESCCOC(=O)c1c2c(n3cccc(OCCCN4CCN(C(C)=O)CC4)c13)C(=O)c1ncccc1C2=O
InChIInChI=1S/C27H28N4O6/c1-3-36-27(35)21-20-24(26(34)22-18(25(20)33)7-4-9-28-22)31-11-5-8-19(23(21)31)37-16-6-10-29-12-14-30(15-13-29)17(2)32/h4-5,7-9,11H,3,6,10,12-16H2,1-2H3
InChIKeyCYKFEYJPSIIOAU-UHFFFAOYSA-N
XLogP2.22
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate?
The IUPAC name of ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate (CID 57327512) is ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate.
What is the SMILES notation for ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate?
The canonical SMILES for ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate is CCOC(=O)c1c2c(n3cccc(OCCCN4CCN(C(C)=O)CC4)c13)C(=O)c1ncccc1C2=O.
What is the InChIKey of ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate?
The InChIKey is CYKFEYJPSIIOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-3-36-27(35)21-20-24(26(34)22-18(25(20)33)7-4-9-28-22)31-11-5-8-19(23(21)31)37-16-6-10-29-12-14-30(15-13-29)17(2)32/h4-5,7-9,11H,3,6,10,12-16H2,1-2H3.
What are the key properties of ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate?
ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(4-acetylpiperazin-1-yl)propoxy]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate is sourced from PubChem (CID 57327512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).