diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C27H30Cl2N2O5 — CID 12066967

IUPACdiethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCCOC(=O)C12CN(C)CC(C(=O)OCC)(C1=O)C(c1ccc(Cl)cc1)N(C)C2c1ccc(Cl)cc1
InChIInChI=1S/C27H30Cl2N2O5/c1-5-35-24(33)26-15-30(3)16-27(23(26)32,25(34)36-6-2)22(18-9-13-20(29)14-10-18)31(4)21(26)17-7-11-19(28)12-8-17/h7-14,21-22H,5-6,15-16H2,1-4H3
InChIKeyQRAPNWUNVRQZHN-UHFFFAOYSA-N
MW533.45 g/mol
LogP4.33
Rot. Bonds6

About diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 12066967) has the molecular formula C27H30Cl2N2O5 and a molecular weight of 533.45 g/mol. Its IUPAC name is diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID12066967
Molecular FormulaC27H30Cl2N2O5
Molecular Weight533.45 g/mol
Exact Mass532.15
IUPAC Namediethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCCOC(=O)C12CN(C)CC(C(=O)OCC)(C1=O)C(c1ccc(Cl)cc1)N(C)C2c1ccc(Cl)cc1
InChIInChI=1S/C27H30Cl2N2O5/c1-5-35-24(33)26-15-30(3)16-27(23(26)32,25(34)36-6-2)22(18-9-13-20(29)14-10-18)31(4)21(26)17-7-11-19(28)12-8-17/h7-14,21-22H,5-6,15-16H2,1-4H3
InChIKeyQRAPNWUNVRQZHN-UHFFFAOYSA-N
XLogP4.33
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 12066967) is diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is CCOC(=O)C12CN(C)CC(C(=O)OCC)(C1=O)C(c1ccc(Cl)cc1)N(C)C2c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is QRAPNWUNVRQZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O5/c1-5-35-24(33)26-15-30(3)16-27(23(26)32,25(34)36-6-2)22(18-9-13-20(29)14-10-18)31(4)21(26)17-7-11-19(28)12-8-17/h7-14,21-22H,5-6,15-16H2,1-4H3.
What are the key properties of diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 533.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 12066967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).