bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

C37H36N2O5 — CID 102388381

IUPACbis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESC=CCOC(=O)N1CC2(Cc3ccc4ccccc4c3)CN(C(=O)OCC=C)CC(Cc3ccc4ccccc4c3)(C1)C2=O
InChIInChI=1S/C37H36N2O5/c1-3-17-43-34(41)38-23-36(21-27-13-15-29-9-5-7-11-31(29)19-27)25-39(35(42)44-18-4-2)26-37(24-38,33(36)40)22-28-14-16-30-10-6-8-12-32(30)20-28/h3-16,19-20H,1-2,17-18,21-26H2
InChIKeyCRWZBSHWWXVVKW-UHFFFAOYSA-N
MW588.70 g/mol
LogP6.60
Rot. Bonds8

About bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate

bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate (PubChem CID 102388381) has the molecular formula C37H36N2O5 and a molecular weight of 588.70 g/mol. Its IUPAC name is bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
PubChem CID102388381
Molecular FormulaC37H36N2O5
Molecular Weight588.70 g/mol
Exact Mass588.26
IUPAC Namebis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESC=CCOC(=O)N1CC2(Cc3ccc4ccccc4c3)CN(C(=O)OCC=C)CC(Cc3ccc4ccccc4c3)(C1)C2=O
InChIInChI=1S/C37H36N2O5/c1-3-17-43-34(41)38-23-36(21-27-13-15-29-9-5-7-11-31(29)19-27)25-39(35(42)44-18-4-2)26-37(24-38,33(36)40)22-28-14-16-30-10-6-8-12-32(30)20-28/h3-16,19-20H,1-2,17-18,21-26H2
InChIKeyCRWZBSHWWXVVKW-UHFFFAOYSA-N
XLogP6.60
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3044279
ethyl 3-oxospiro[1,4-dihydroanthracene-2,3'-azetidine]-1'-carboxylate
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CID 101044684
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
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CID 174974194
N-methyl-N-(naphthalen-2-ylmethyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 154832559
3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid
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iodo 2-naphthalen-2-ylacetate
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2-(naphthalen-2-ylmethoxycarbonyl)benzoate
CID 71333612
9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963138

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate (CID 102388381) is bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate is C=CCOC(=O)N1CC2(Cc3ccc4ccccc4c3)CN(C(=O)OCC=C)CC(Cc3ccc4ccccc4c3)(C1)C2=O.
What is the InChIKey of bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
The InChIKey is CRWZBSHWWXVVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O5/c1-3-17-43-34(41)38-23-36(21-27-13-15-29-9-5-7-11-31(29)19-27)25-39(35(42)44-18-4-2)26-37(24-38,33(36)40)22-28-14-16-30-10-6-8-12-32(30)20-28/h3-16,19-20H,1-2,17-18,21-26H2.
What are the key properties of bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate?
bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate has a molecular weight of 588.70 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate is sourced from PubChem (CID 102388381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).