2-[4-[5-[[5-[2,2-dimethyl-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 164749463

IUPAC2-[4-[5-[[5-[2,2-dimethyl-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
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(c(F)c4c3=O)CCCC5)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3(C)C)cn2)c1=O
InChIInChI=1S/C37H41FN8O4/c1-37(2)22-43(25-20-50-21-25)12-15-46(37)24-8-9-31(40-17-24)41-29-16-23(18-42(3)35(29)48)26-10-11-39-34(28(26)19-47)45-14-13-44-30-7-5-4-6-27(30)32(38)33(44)36(45)49/h8-11,13-14,16-18,25,47H,4-7,12,15,19-22H2,1-3H3,(H,40,41)
InChIKeyCBSWXLCQLQFQKR-UHFFFAOYSA-N
MW680.79 g/mol
LogP3.80
Rot. Bonds7

About 2-[4-[5-[[5-[2,2-dimethyl-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-[2,2-dimethyl-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 164749463) has the molecular formula C37H41FN8O4 and a molecular weight of 680.79 g/mol. Its IUPAC name is 2-[4-[5-[[5-[2,2-dimethyl-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-[2,2-dimethyl-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 CID164749463
Molecular FormulaC37H41FN8O4
Molecular Weight680.79 g/mol
Exact Mass680.32
IUPAC Name2-[4-[5-[[5-[2,2-dimethyl-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
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(c(F)c4c3=O)CCCC5)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3(C)C)cn2)c1=O
InChIInChI=1S/C37H41FN8O4/c1-37(2)22-43(25-20-50-21-25)12-15-46(37)24-8-9-31(40-17-24)41-29-16-23(18-42(3)35(29)48)26-10-11-39-34(28(26)19-47)45-14-13-44-30-7-5-4-6-27(30)32(38)33(44)36(45)49/h8-11,13-14,16-18,25,47H,4-7,12,15,19-22H2,1-3H3,(H,40,41)
InChIKeyCBSWXLCQLQFQKR-UHFFFAOYSA-N
XLogP3.80
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
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-[2,2-dimethyl-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-[2,2-dimethyl-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-[2,2-dimethyl-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 164749463) is 2-[4-[5-[[5-[2,2-dimethyl-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-[2,2-dimethyl-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-[2,2-dimethyl-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 Cn1cc(-c2ccnc(-n3ccn4c5c(c(F)c4c3=O)CCCC5)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3(C)C)cn2)c1=O.
What is the InChIKey of 2-[4-[5-[[5-[2,2-dimethyl-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 CBSWXLCQLQFQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O4/c1-37(2)22-43(25-20-50-21-25)12-15-46(37)24-8-9-31(40-17-24)41-29-16-23(18-42(3)35(29)48)26-10-11-39-34(28(26)19-47)45-14-13-44-30-7-5-4-6-27(30)32(38)33(44)36(45)49/h8-11,13-14,16-18,25,47H,4-7,12,15,19-22H2,1-3H3,(H,40,41).
What are the key properties of 2-[4-[5-[[5-[2,2-dimethyl-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-[2,2-dimethyl-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, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[5-[2,2-dimethyl-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 164749463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).