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

C25H26Cl2N2O5 — CID 13403012

IUPACdimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccc1Cl)N(C)C2c1ccccc1Cl
InChIInChI=1S/C25H26Cl2N2O5/c1-28-13-24(22(31)33-3)19(15-9-5-7-11-17(15)26)29(2)20(16-10-6-8-12-18(16)27)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3
InChIKeyPBLCUJUZEZUWNJ-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.55
Rot. Bonds4

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

dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 13403012) has the molecular formula C25H26Cl2N2O5 and a molecular weight of 505.40 g/mol. Its IUPAC name is dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID13403012
Molecular FormulaC25H26Cl2N2O5
Molecular Weight505.40 g/mol
Exact Mass504.12
IUPAC Namedimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccc1Cl)N(C)C2c1ccccc1Cl
InChIInChI=1S/C25H26Cl2N2O5/c1-28-13-24(22(31)33-3)19(15-9-5-7-11-17(15)26)29(2)20(16-10-6-8-12-18(16)27)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3
InChIKeyPBLCUJUZEZUWNJ-UHFFFAOYSA-N
XLogP3.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.55
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 dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 13403012) is dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccc1Cl)N(C)C2c1ccccc1Cl.
What is the InChIKey of dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is PBLCUJUZEZUWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5/c1-28-13-24(22(31)33-3)19(15-9-5-7-11-17(15)26)29(2)20(16-10-6-8-12-18(16)27)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3.
What are the key properties of dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 505.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-bis(2-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 13403012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).