dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C31H32N2O6 — CID 53315661

IUPACdimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3C/C=C\CN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2
InChIInChI=1S/C31H32N2O6/c1-37-29(35)26-24-16-17-31(39-24,27(26)30(36)38-2)25-15-9-10-18-32-23(19-21-11-5-3-6-12-21)28(34)33(25)20-22-13-7-4-8-14-22/h3-14,16-17,23-25,32H,15,18-20H2,1-2H3/b10-9-/t23-,24+,25-,31+/m0/s1
InChIKeyLVHSODJZDMKEQD-LFCZRDPNSA-N
MW528.61 g/mol
LogP2.89
Rot. Bonds7

About dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 53315661) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID53315661
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Namedimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3C/C=C\CN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2
InChIInChI=1S/C31H32N2O6/c1-37-29(35)26-24-16-17-31(39-24,27(26)30(36)38-2)25-15-9-10-18-32-23(19-21-11-5-3-6-12-21)28(34)33(25)20-22-13-7-4-8-14-22/h3-14,16-17,23-25,32H,15,18-20H2,1-2H3/b10-9-/t23-,24+,25-,31+/m0/s1
InChIKeyLVHSODJZDMKEQD-LFCZRDPNSA-N
XLogP2.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 53315661) is dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3C/C=C\CN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2.
What is the InChIKey of dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is LVHSODJZDMKEQD-LFCZRDPNSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-37-29(35)26-24-16-17-31(39-24,27(26)30(36)38-2)25-15-9-10-18-32-23(19-21-11-5-3-6-12-21)28(34)33(25)20-22-13-7-4-8-14-22/h3-14,16-17,23-25,32H,15,18-20H2,1-2H3/b10-9-/t23-,24+,25-,31+/m0/s1.
What are the key properties of dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 528.61 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-1-[(2S,5S,7Z)-2,4-dibenzyl-3-oxo-2,5,6,9-tetrahydro-1H-1,4-diazonin-5-yl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 53315661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).