2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one

C35H41N7O3 — CID 54596876

IUPAC2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
SMILESCCN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6c(cc7n6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C35H41N7O3/c1-3-39-15-17-40(18-16-39)26-10-11-33(36-21-26)37-30-19-24(22-38(2)35(30)45)27-8-6-9-31(29(27)23-43)42-14-12-32-28(34(42)44)20-25-7-4-5-13-41(25)32/h6,8-11,19-22,43H,3-5,7,12-18,23H2,1-2H3,(H,36,37)
InChIKeyJFQBPTJMPIWHRT-UHFFFAOYSA-N
MW607.76 g/mol
LogP4.17
Rot. Bonds7

About 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one

2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (PubChem CID 54596876) has the molecular formula C35H41N7O3 and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one.

Molecular Properties

Compound Name2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
PubChem CID54596876
Molecular FormulaC35H41N7O3
Molecular Weight607.76 g/mol
Exact Mass607.33
IUPAC Name2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
SMILESCCN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6c(cc7n6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C35H41N7O3/c1-3-39-15-17-40(18-16-39)26-10-11-33(36-21-26)37-30-19-24(22-38(2)35(30)45)27-8-6-9-31(29(27)23-43)42-14-12-32-28(34(42)44)20-25-7-4-5-13-41(25)32/h6,8-11,19-22,43H,3-5,7,12-18,23H2,1-2H3,(H,36,37)
InChIKeyJFQBPTJMPIWHRT-UHFFFAOYSA-N
XLogP4.17
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The IUPAC name of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (CID 54596876) is 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one.
What is the SMILES notation for 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The canonical SMILES for 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is CCN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6c(cc7n6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The InChIKey is JFQBPTJMPIWHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O3/c1-3-39-15-17-40(18-16-39)26-10-11-33(36-21-26)37-30-19-24(22-38(2)35(30)45)27-8-6-9-31(29(27)23-43)42-14-12-32-28(34(42)44)20-25-7-4-5-13-41(25)32/h6,8-11,19-22,43H,3-5,7,12-18,23H2,1-2H3,(H,36,37).
What are the key properties of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one has a molecular weight of 607.76 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is sourced from PubChem (CID 54596876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).