2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one

C37H41FN8O4 — CID 164749576

IUPAC2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
SMILESCC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(c(F)c5c4=O)CCCC6)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C37H41FN8O4/c1-3-24-19-43(26-21-50-22-26)12-13-44(24)25-8-9-32(40-17-25)41-30-16-23(18-42(2)36(30)48)27-10-11-39-35(29(27)20-47)46-15-14-45-31-7-5-4-6-28(31)33(38)34(45)37(46)49/h8-11,14-18,24,26,47H,3-7,12-13,19-22H2,1-2H3,(H,40,41)/t24-/m0/s1
InChIKeyRMKGSGDIZIOMAL-DEOSSOPVSA-N
MW680.79 g/mol
LogP3.80
Rot. Bonds8

About 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one

2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one (PubChem CID 164749576) has the molecular formula C37H41FN8O4 and a molecular weight of 680.79 g/mol. Its IUPAC name is 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
PubChem CID164749576
Molecular FormulaC37H41FN8O4
Molecular Weight680.79 g/mol
Exact Mass680.32
IUPAC Name2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
SMILESCC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(c(F)c5c4=O)CCCC6)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C37H41FN8O4/c1-3-24-19-43(26-21-50-22-26)12-13-44(24)25-8-9-32(40-17-25)41-30-16-23(18-42(2)36(30)48)27-10-11-39-35(29(27)20-47)46-15-14-45-31-7-5-4-6-28(31)33(38)34(45)37(46)49/h8-11,14-18,24,26,47H,3-7,12-13,19-22H2,1-2H3,(H,40,41)/t24-/m0/s1
InChIKeyRMKGSGDIZIOMAL-DEOSSOPVSA-N
XLogP3.80
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one (CID 164749576) is 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one is CC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(c(F)c5c4=O)CCCC6)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
The InChIKey is RMKGSGDIZIOMAL-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H41FN8O4/c1-3-24-19-43(26-21-50-22-26)12-13-44(24)25-8-9-32(40-17-25)41-30-16-23(18-42(2)36(30)48)27-10-11-39-35(29(27)20-47)46-15-14-45-31-7-5-4-6-28(31)33(38)34(45)37(46)49/h8-11,14-18,24,26,47H,3-7,12-13,19-22H2,1-2H3,(H,40,41)/t24-/m0/s1.
What are the key properties of 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one?
2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one has a molecular weight of 680.79 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 164749576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).