[2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate

C40H46FN7O5 — CID 86683759

IUPAC[2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate
SMILESCCC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(cc6n5CCCC6)C4=O)c3COC(C)=O)cn(C)c2=O)nc1
InChIInChI=1S/C40H46FN7O5/c1-4-28-21-45(31-22-52-23-31)13-14-46(28)30-8-9-38(42-19-30)43-35-15-26(20-44(3)40(35)51)32-16-27(41)17-37(34(32)24-53-25(2)49)48-12-10-36-33(39(48)50)18-29-7-5-6-11-47(29)36/h8-9,15-20,28,31H,4-7,10-14,21-24H2,1-3H3,(H,42,43)
InChIKeyLCKGWMCJLOFBAO-UHFFFAOYSA-N
MW723.85 g/mol
LogP5.03
Rot. Bonds9

About [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate

[2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate (PubChem CID 86683759) has the molecular formula C40H46FN7O5 and a molecular weight of 723.85 g/mol. Its IUPAC name is [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate
PubChem CID86683759
Molecular FormulaC40H46FN7O5
Molecular Weight723.85 g/mol
Exact Mass723.35
IUPAC Name[2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate
SMILESCCC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(cc6n5CCCC6)C4=O)c3COC(C)=O)cn(C)c2=O)nc1
InChIInChI=1S/C40H46FN7O5/c1-4-28-21-45(31-22-52-23-31)13-14-46(28)30-8-9-38(42-19-30)43-35-15-26(20-44(3)40(35)51)32-16-27(41)17-37(34(32)24-53-25(2)49)48-12-10-36-33(39(48)50)18-29-7-5-6-11-47(29)36/h8-9,15-20,28,31H,4-7,10-14,21-24H2,1-3H3,(H,42,43)
InChIKeyLCKGWMCJLOFBAO-UHFFFAOYSA-N
XLogP5.03
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate?
The IUPAC name of [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate (CID 86683759) is [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate?
The canonical SMILES for [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate is CCC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(cc6n5CCCC6)C4=O)c3COC(C)=O)cn(C)c2=O)nc1.
What is the InChIKey of [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate?
The InChIKey is LCKGWMCJLOFBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN7O5/c1-4-28-21-45(31-22-52-23-31)13-14-46(28)30-8-9-38(42-19-30)43-35-15-26(20-44(3)40(35)51)32-16-27(41)17-37(34(32)24-53-25(2)49)48-12-10-36-33(39(48)50)18-29-7-5-6-11-47(29)36/h8-9,15-20,28,31H,4-7,10-14,21-24H2,1-3H3,(H,42,43).
What are the key properties of [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate?
[2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate has a molecular weight of 723.85 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[5-[2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 86683759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).