[2-[5-[[5-[(2S,5R)-2,5-dimethyl-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 86683767

IUPAC[2-[5-[[5-[(2S,5R)-2,5-dimethyl-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
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4C[C@@H](C)N(C5COC5)C[C@@H]4C)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(cc3n2CCCC3)C1=O
InChIInChI=1S/C40H46FN7O5/c1-24-19-48(31-21-52-22-31)25(2)18-47(24)30-8-9-38(42-17-30)43-35-13-27(20-44(4)40(35)51)32-14-28(41)15-37(34(32)23-53-26(3)49)46-12-10-36-33(39(46)50)16-29-7-5-6-11-45(29)36/h8-9,13-17,20,24-25,31H,5-7,10-12,18-19,21-23H2,1-4H3,(H,42,43)/t24-,25+/m0/s1
InChIKeyXTXOCWQOFGMEQH-LOSJGSFVSA-N
MW723.85 g/mol
LogP5.03
Rot. Bonds8

About [2-[5-[[5-[(2S,5R)-2,5-dimethyl-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-[(2S,5R)-2,5-dimethyl-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 86683767) has the molecular formula C40H46FN7O5 and a molecular weight of 723.85 g/mol. Its IUPAC name is [2-[5-[[5-[(2S,5R)-2,5-dimethyl-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-[(2S,5R)-2,5-dimethyl-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 CID86683767
Molecular FormulaC40H46FN7O5
Molecular Weight723.85 g/mol
Exact Mass723.35
IUPAC Name[2-[5-[[5-[(2S,5R)-2,5-dimethyl-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
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4C[C@@H](C)N(C5COC5)C[C@@H]4C)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(cc3n2CCCC3)C1=O
InChIInChI=1S/C40H46FN7O5/c1-24-19-48(31-21-52-22-31)25(2)18-47(24)30-8-9-38(42-17-30)43-35-13-27(20-44(4)40(35)51)32-14-28(41)15-37(34(32)23-53-26(3)49)46-12-10-36-33(39(46)50)16-29-7-5-6-11-45(29)36/h8-9,13-17,20,24-25,31H,5-7,10-12,18-19,21-23H2,1-4H3,(H,42,43)/t24-,25+/m0/s1
InChIKeyXTXOCWQOFGMEQH-LOSJGSFVSA-N
XLogP5.03
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
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-[(2S,5R)-2,5-dimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[5-[(2S,5R)-2,5-dimethyl-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-[(2S,5R)-2,5-dimethyl-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 86683767) is [2-[5-[[5-[(2S,5R)-2,5-dimethyl-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-[(2S,5R)-2,5-dimethyl-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-[(2S,5R)-2,5-dimethyl-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 CC(=O)OCc1c(-c2cc(Nc3ccc(N4C[C@@H](C)N(C5COC5)C[C@@H]4C)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(cc3n2CCCC3)C1=O.
What is the InChIKey of [2-[5-[[5-[(2S,5R)-2,5-dimethyl-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 XTXOCWQOFGMEQH-LOSJGSFVSA-N. The full InChI is InChI=1S/C40H46FN7O5/c1-24-19-48(31-21-52-22-31)25(2)18-47(24)30-8-9-38(42-17-30)43-35-13-27(20-44(4)40(35)51)32-14-28(41)15-37(34(32)23-53-26(3)49)46-12-10-36-33(39(46)50)16-29-7-5-6-11-45(29)36/h8-9,13-17,20,24-25,31H,5-7,10-12,18-19,21-23H2,1-4H3,(H,42,43)/t24-,25+/m0/s1.
What are the key properties of [2-[5-[[5-[(2S,5R)-2,5-dimethyl-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-[(2S,5R)-2,5-dimethyl-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, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[5-[(2S,5R)-2,5-dimethyl-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 86683767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).