diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate

C37H51N5O5 — CID 59450929

IUPACdiethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(CCNc2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C34CC5CC(CC3C5)C4)c2=O)C[C@H]1C(=O)OCC
InChIInChI=1S/C37H51N5O5/c1-3-46-35(44)29-21-40(22-30(29)36(45)47-4-2)13-12-38-33-34(43)41(32-11-6-5-10-31(32)39-33)28-17-26-8-7-9-27(18-28)42(26)37-19-23-14-24(20-37)16-25(37)15-23/h5-6,10-11,23-30H,3-4,7-9,12-22H2,1-2H3,(H,38,39)/t23?,24?,25?,26-,27+,28?,29-,30-,37?/m1/s1
InChIKeyCGCHNMAUZOPWJQ-YFBZJCAISA-N
MW645.85 g/mol
LogP4.62
Rot. Bonds10

About diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate

diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate (PubChem CID 59450929) has the molecular formula C37H51N5O5 and a molecular weight of 645.85 g/mol. Its IUPAC name is diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate
PubChem CID59450929
Molecular FormulaC37H51N5O5
Molecular Weight645.85 g/mol
Exact Mass645.39
IUPAC Namediethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(CCNc2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C34CC5CC(CC3C5)C4)c2=O)C[C@H]1C(=O)OCC
InChIInChI=1S/C37H51N5O5/c1-3-46-35(44)29-21-40(22-30(29)36(45)47-4-2)13-12-38-33-34(43)41(32-11-6-5-10-31(32)39-33)28-17-26-8-7-9-27(18-28)42(26)37-19-23-14-24(20-37)16-25(37)15-23/h5-6,10-11,23-30H,3-4,7-9,12-22H2,1-2H3,(H,38,39)/t23?,24?,25?,26-,27+,28?,29-,30-,37?/m1/s1
InChIKeyCGCHNMAUZOPWJQ-YFBZJCAISA-N
XLogP4.62
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.85
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate?
The IUPAC name of diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate (CID 59450929) is diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate?
The canonical SMILES for diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate is CCOC(=O)[C@@H]1CN(CCNc2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C34CC5CC(CC3C5)C4)c2=O)C[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate?
The InChIKey is CGCHNMAUZOPWJQ-YFBZJCAISA-N. The full InChI is InChI=1S/C37H51N5O5/c1-3-46-35(44)29-21-40(22-30(29)36(45)47-4-2)13-12-38-33-34(43)41(32-11-6-5-10-31(32)39-33)28-17-26-8-7-9-27(18-28)42(26)37-19-23-14-24(20-37)16-25(37)15-23/h5-6,10-11,23-30H,3-4,7-9,12-22H2,1-2H3,(H,38,39)/t23?,24?,25?,26-,27+,28?,29-,30-,37?/m1/s1.
What are the key properties of diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate?
diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate has a molecular weight of 645.85 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,4S)-1-[2-[[3-oxo-4-[(1R,5S)-9-(3-tricyclo[3.3.1.03,7]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]amino]ethyl]pyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 59450929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).