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

C37H42FN7O6 — CID 58044227

IUPACtert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc(C4CN(C(=O)OC(C)(C)C)C4)[nH]n3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C37H42FN7O6/c1-21(46)50-20-27-26(14-25(38)15-31(27)45-11-10-44-30-9-7-6-8-22(30)13-32(44)35(45)48)23-12-29(34(47)42(5)17-23)39-33-16-28(40-41-33)24-18-43(19-24)36(49)51-37(2,3)4/h12-17,24H,6-11,18-20H2,1-5H3,(H2,39,40,41)
InChIKeyPCUKJPLAPBSNPB-UHFFFAOYSA-N
MW699.78 g/mol
LogP5.40
Rot. Bonds7

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

tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate (PubChem CID 58044227) has the molecular formula C37H42FN7O6 and a molecular weight of 699.78 g/mol. Its IUPAC name is tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate
PubChem CID58044227
Molecular FormulaC37H42FN7O6
Molecular Weight699.78 g/mol
Exact Mass699.32
IUPAC Nametert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc(C4CN(C(=O)OC(C)(C)C)C4)[nH]n3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C37H42FN7O6/c1-21(46)50-20-27-26(14-25(38)15-31(27)45-11-10-44-30-9-7-6-8-22(30)13-32(44)35(45)48)23-12-29(34(47)42(5)17-23)39-33-16-28(40-41-33)24-18-43(19-24)36(49)51-37(2,3)4/h12-17,24H,6-11,18-20H2,1-5H3,(H2,39,40,41)
InChIKeyPCUKJPLAPBSNPB-UHFFFAOYSA-N
XLogP5.40
TPSA143.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate (CID 58044227) is tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate is CC(=O)OCc1c(-c2cc(Nc3cc(C4CN(C(=O)OC(C)(C)C)C4)[nH]n3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate?
The InChIKey is PCUKJPLAPBSNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN7O6/c1-21(46)50-20-27-26(14-25(38)15-31(27)45-11-10-44-30-9-7-6-8-22(30)13-32(44)35(45)48)23-12-29(34(47)42(5)17-23)39-33-16-28(40-41-33)24-18-43(19-24)36(49)51-37(2,3)4/h12-17,24H,6-11,18-20H2,1-5H3,(H2,39,40,41).
What are the key properties of tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate has a molecular weight of 699.78 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[5-[2-(acetyloxymethyl)-5-fluoro-3-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-1H-pyrazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 58044227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).