[2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

C38H46FN7O5 — CID 129064799

IUPAC[2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCCOCCN(CCNC)c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3COC(C)=O)cn(C)c2=O)nc1
InChIInChI=1S/C38H46FN7O5/c1-5-50-17-16-44(13-12-40-3)29-10-11-36(41-22-29)42-32-18-27(23-43(4)37(32)48)30-20-28(39)21-34(31(30)24-51-25(2)47)46-15-14-45-33-9-7-6-8-26(33)19-35(45)38(46)49/h10-11,18-23,40H,5-9,12-17,24H2,1-4H3,(H,41,42)
InChIKeyWFOPYCXGKMXCPS-UHFFFAOYSA-N
MW699.83 g/mol
LogP4.80
Rot. Bonds14

About [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

[2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (PubChem CID 129064799) has the molecular formula C38H46FN7O5 and a molecular weight of 699.83 g/mol. Its IUPAC name is [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
PubChem CID129064799
Molecular FormulaC38H46FN7O5
Molecular Weight699.83 g/mol
Exact Mass699.35
IUPAC Name[2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCCOCCN(CCNC)c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3COC(C)=O)cn(C)c2=O)nc1
InChIInChI=1S/C38H46FN7O5/c1-5-50-17-16-44(13-12-40-3)29-10-11-36(41-22-29)42-32-18-27(23-43(4)37(32)48)30-20-28(39)21-34(31(30)24-51-25(2)47)46-15-14-45-33-9-7-6-8-26(33)19-35(45)38(46)49/h10-11,18-23,40H,5-9,12-17,24H2,1-4H3,(H,41,42)
InChIKeyWFOPYCXGKMXCPS-UHFFFAOYSA-N
XLogP4.80
TPSA122.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The IUPAC name of [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (CID 129064799) is [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The canonical SMILES for [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is CCOCCN(CCNC)c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3COC(C)=O)cn(C)c2=O)nc1.
What is the InChIKey of [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The InChIKey is WFOPYCXGKMXCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN7O5/c1-5-50-17-16-44(13-12-40-3)29-10-11-36(41-22-29)42-32-18-27(23-43(4)37(32)48)30-20-28(39)21-34(31(30)24-51-25(2)47)46-15-14-45-33-9-7-6-8-26(33)19-35(45)38(46)49/h10-11,18-23,40H,5-9,12-17,24H2,1-4H3,(H,41,42).
What are the key properties of [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
[2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate has a molecular weight of 699.83 g/mol, XLogP of 4.80, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 129064799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).