[4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate

C39H46N8O5 — CID 86684337

IUPAC[4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4(C)C)cn3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C39H46N8O5/c1-25(48)52-23-31-30(11-12-40-36(31)46-15-14-45-33-8-6-5-7-26(33)18-34(45)38(46)50)27-17-32(37(49)43(4)20-27)42-35-10-9-28(19-41-35)47-16-13-44(24-39(47,2)3)29-21-51-22-29/h9-12,17-20,29H,5-8,13-16,21-24H2,1-4H3,(H,41,42)
InChIKeyTXIJUUFDSGKAHI-UHFFFAOYSA-N
MW706.85 g/mol
LogP4.29
Rot. Bonds8

About [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate

[4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate (PubChem CID 86684337) has the molecular formula C39H46N8O5 and a molecular weight of 706.85 g/mol. Its IUPAC name is [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
PubChem CID86684337
Molecular FormulaC39H46N8O5
Molecular Weight706.85 g/mol
Exact Mass706.36
IUPAC Name[4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4(C)C)cn3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C39H46N8O5/c1-25(48)52-23-31-30(11-12-40-36(31)46-15-14-45-33-8-6-5-7-26(33)18-34(45)38(46)50)27-17-32(37(49)43(4)20-27)42-35-10-9-28(19-41-35)47-16-13-44(24-39(47,2)3)29-21-51-22-29/h9-12,17-20,29H,5-8,13-16,21-24H2,1-4H3,(H,41,42)
InChIKeyTXIJUUFDSGKAHI-UHFFFAOYSA-N
XLogP4.29
TPSA127.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The IUPAC name of [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate (CID 86684337) is [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate.
What is the SMILES notation for [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The canonical SMILES for [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4(C)C)cn3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The InChIKey is TXIJUUFDSGKAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O5/c1-25(48)52-23-31-30(11-12-40-36(31)46-15-14-45-33-8-6-5-7-26(33)18-34(45)38(46)50)27-17-32(37(49)43(4)20-27)42-35-10-9-28(19-41-35)47-16-13-44(24-39(47,2)3)29-21-51-22-29/h9-12,17-20,29H,5-8,13-16,21-24H2,1-4H3,(H,41,42).
What are the key properties of [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
[4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate has a molecular weight of 706.85 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).