2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C36H41FN6O3 — CID 58043991

IUPAC2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCCN1CCN(c2ccc(Cc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H41FN6O3/c1-3-40-10-12-41(13-11-40)29-9-8-28(38-21-29)17-25-16-26(22-39(2)35(25)45)30-19-27(37)20-33(31(30)23-44)43-15-14-42-32-7-5-4-6-24(32)18-34(42)36(43)46/h8-9,16,18-22,44H,3-7,10-15,17,23H2,1-2H3
InChIKeyAMLGDORSDDJFEY-UHFFFAOYSA-N
MW624.76 g/mol
LogP4.15
Rot. Bonds7

About 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58043991) has the molecular formula C36H41FN6O3 and a molecular weight of 624.76 g/mol. Its IUPAC name is 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID58043991
Molecular FormulaC36H41FN6O3
Molecular Weight624.76 g/mol
Exact Mass624.32
IUPAC Name2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCCN1CCN(c2ccc(Cc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H41FN6O3/c1-3-40-10-12-41(13-11-40)29-9-8-28(38-21-29)17-25-16-26(22-39(2)35(25)45)30-19-27(37)20-33(31(30)23-44)43-15-14-42-32-7-5-4-6-24(32)18-34(42)36(43)46/h8-9,16,18-22,44H,3-7,10-15,17,23H2,1-2H3
InChIKeyAMLGDORSDDJFEY-UHFFFAOYSA-N
XLogP4.15
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 54.15
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]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596453
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
(S)-2-(3-(5-(5-(3,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526523
(R)-2-(3-(5-(5-(3,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)-phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526524
(R)-2-(3-(5-(5-(2,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526687
2-[3-[5-[[5-[(2S)-2,4-dimethylpiperazin-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 71554042
2-[2-(Hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596323
2-[2-(Hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043734
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-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596651
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596727
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

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]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-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 58043991) is 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CCN1CCN(c2ccc(Cc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)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]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is AMLGDORSDDJFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O3/c1-3-40-10-12-41(13-11-40)29-9-8-28(38-21-29)17-25-16-26(22-39(2)35(25)45)30-19-27(37)20-33(31(30)23-44)43-15-14-42-32-7-5-4-6-24(32)18-34(42)36(43)46/h8-9,16,18-22,44H,3-7,10-15,17,23H2,1-2H3.
What are the key properties of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 624.76 g/mol, XLogP of 4.15, 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]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58043991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).