tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C36H42N8O6 — CID 86684383

IUPACtert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C(=O)OC(C)(C)C)C4)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C36H42N8O6/c1-22(45)49-21-27-26(10-11-37-32(27)43-14-13-42-29-9-7-6-8-23(29)17-30(42)34(43)47)24-16-28(33(46)40(5)19-24)38-31-18-25-20-41(12-15-44(25)39-31)35(48)50-36(2,3)4/h10-11,16-19H,6-9,12-15,20-21H2,1-5H3,(H,38,39)
InChIKeyMHRBETFTQWEGJZ-UHFFFAOYSA-N
MW682.78 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 86684383) has the molecular formula C36H42N8O6 and a molecular weight of 682.78 g/mol. Its IUPAC name is tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID86684383
Molecular FormulaC36H42N8O6
Molecular Weight682.78 g/mol
Exact Mass682.32
IUPAC Nametert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C(=O)OC(C)(C)C)C4)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C36H42N8O6/c1-22(45)49-21-27-26(10-11-37-32(27)43-14-13-42-29-9-7-6-8-23(29)17-30(42)34(43)47)24-16-28(33(46)40(5)19-24)38-31-18-25-20-41(12-15-44(25)39-31)35(48)50-36(2,3)4/h10-11,16-19H,6-9,12-15,20-21H2,1-5H3,(H,38,39)
InChIKeyMHRBETFTQWEGJZ-UHFFFAOYSA-N
XLogP4.54
TPSA145.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 86684383) is tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C(=O)OC(C)(C)C)C4)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is MHRBETFTQWEGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O6/c1-22(45)49-21-27-26(10-11-37-32(27)43-14-13-42-29-9-7-6-8-23(29)17-30(42)34(43)47)24-16-28(33(46)40(5)19-24)38-31-18-25-20-41(12-15-44(25)39-31)35(48)50-36(2,3)4/h10-11,16-19H,6-9,12-15,20-21H2,1-5H3,(H,38,39).
What are the key properties of tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 682.78 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[3-(acetyloxymethyl)-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 86684383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).