tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate

C31H35BrN4O7 — CID 175163857

IUPACtritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)/C(=C\c2ccccc2)N(C(=O)OC(C)(C)C)c2cc3c(Br)nn(C(=O)OC(C)(C)C)c3cc21
InChIInChI=1S/C31H35BrN4O7/c1-29(2,3)41-26(38)34-21-16-19-20(36(33-24(19)32)28(40)43-31(7,8)9)17-22(21)35(27(39)42-30(4,5)6)25(37)23(34)15-18-13-11-10-12-14-18/h10-17H,1-9H3/b23-15+
InChIKeyLAZFFGABVNZLFI-HZHRSRAPSA-N
MW655.55 g/mol
LogP7.65
Rot. Bonds1

About tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate

tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate (PubChem CID 175163857) has the molecular formula C31H35BrN4O7 and a molecular weight of 655.55 g/mol. Its IUPAC name is tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate
PubChem CID175163857
Molecular FormulaC31H35BrN4O7
Molecular Weight655.55 g/mol
Exact Mass654.17
IUPAC Nametritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)/C(=C\c2ccccc2)N(C(=O)OC(C)(C)C)c2cc3c(Br)nn(C(=O)OC(C)(C)C)c3cc21
InChIInChI=1S/C31H35BrN4O7/c1-29(2,3)41-26(38)34-21-16-19-20(36(33-24(19)32)28(40)43-31(7,8)9)17-22(21)35(27(39)42-30(4,5)6)25(37)23(34)15-18-13-11-10-12-14-18/h10-17H,1-9H3/b23-15+
InChIKeyLAZFFGABVNZLFI-HZHRSRAPSA-N
XLogP7.65
TPSA120.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.55
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159244
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-1-carboxylate
CID 171503202
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
CID 59373800
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate
CID 143150338
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate?
The IUPAC name of tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate (CID 175163857) is tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate.
What is the SMILES notation for tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate?
The canonical SMILES for tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate is CC(C)(C)OC(=O)N1C(=O)/C(=C\c2ccccc2)N(C(=O)OC(C)(C)C)c2cc3c(Br)nn(C(=O)OC(C)(C)C)c3cc21.
What is the InChIKey of tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate?
The InChIKey is LAZFFGABVNZLFI-HZHRSRAPSA-N. The full InChI is InChI=1S/C31H35BrN4O7/c1-29(2,3)41-26(38)34-21-16-19-20(36(33-24(19)32)28(40)43-31(7,8)9)17-22(21)35(27(39)42-30(4,5)6)25(37)23(34)15-18-13-11-10-12-14-18/h10-17H,1-9H3/b23-15+.
What are the key properties of tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate?
tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate has a molecular weight of 655.55 g/mol, XLogP of 7.65, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl (6E)-6-benzylidene-3-bromo-7-oxopyrazolo[3,4-g]quinoxaline-1,5,8-tricarboxylate is sourced from PubChem (CID 175163857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).