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

C36H42N6O3 — CID 58043854

IUPAC2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
SMILESCCN1CCN(c2ccc(Cc3cc(-c4cccc(N5CCc6c(cc7n6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H42N6O3/c1-3-39-15-17-40(18-16-39)29-11-10-27(37-22-29)20-25-19-26(23-38(2)35(25)44)30-8-6-9-33(32(30)24-43)42-14-12-34-31(36(42)45)21-28-7-4-5-13-41(28)34/h6,8-11,19,21-23,43H,3-5,7,12-18,20,24H2,1-2H3
InChIKeyTUEZRGGHXQPXBZ-UHFFFAOYSA-N
MW606.77 g/mol
LogP4.01
Rot. Bonds7

About 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-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]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (PubChem CID 58043854) has the molecular formula C36H42N6O3 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-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]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
PubChem CID58043854
Molecular FormulaC36H42N6O3
Molecular Weight606.77 g/mol
Exact Mass606.33
IUPAC Name2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
SMILESCCN1CCN(c2ccc(Cc3cc(-c4cccc(N5CCc6c(cc7n6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H42N6O3/c1-3-39-15-17-40(18-16-39)29-11-10-27(37-22-29)20-25-19-26(23-38(2)35(25)44)30-8-6-9-33(32(30)24-43)42-14-12-34-31(36(42)45)21-28-7-4-5-13-41(28)34/h6,8-11,19,21-23,43H,3-5,7,12-18,20,24H2,1-2H3
InChIKeyTUEZRGGHXQPXBZ-UHFFFAOYSA-N
XLogP4.01
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-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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Related Compounds

2-(5-fluoro-2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 67016212
2-[2-(Hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 58043863
2-(2-hydroxymethyl-3-{1-methyl-5-[5-(4-methyl-piperazin-1-yl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridin-3-yl}-phenyl)-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one
CID 58044026
2-(2-(Hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1(2H)-one
CID 54596728
2-[2-(Hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596802
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
10-(1-Azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 70935773
2-(2,5-Dimethylpyrrol-1-yl)-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzoic acid
CID 78319977
2-(2,5-Dimethylpyrrol-1-yl)-4-[4-(5-methylpyrazine-2-carbonyl)piperazine-1-carbonyl]benzoic acid
CID 78320285
2-(2,5-Dimethylpyrrol-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)benzoic acid
CID 90154748
(S)-2-(5-Fluoro-2-(hydroxymethyl)-3-(1-methyl-5-(5-(2-methyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)-phenyl)-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1(2H)-one
CID 71526432
2-[3-[5-[[5-(4-Ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596325

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-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]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (CID 58043854) is 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-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]methyl]-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]methyl]-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(Cc3cc(-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]methyl]-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 TUEZRGGHXQPXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O3/c1-3-39-15-17-40(18-16-39)29-11-10-27(37-22-29)20-25-19-26(23-38(2)35(25)44)30-8-6-9-33(32(30)24-43)42-14-12-34-31(36(42)45)21-28-7-4-5-13-41(28)34/h6,8-11,19,21-23,43H,3-5,7,12-18,20,24H2,1-2H3.
What are the key properties of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-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]methyl]-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 606.77 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-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 58043854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).