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

C25H26Cl2N2O5 — CID 10436190

IUPACdimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc(Cl)cc1)N(C)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C25H26Cl2N2O5/c1-28-13-24(22(31)33-3)19(15-5-9-17(26)10-6-15)29(2)20(16-7-11-18(27)12-8-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3/t19-,20+,24-,25+
InChIKeyMUNCDYSDMHCDQC-YQXZIBMNSA-N
MW505.40 g/mol
LogP3.55
Rot. Bonds4

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

dimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 10436190) has the molecular formula C25H26Cl2N2O5 and a molecular weight of 505.40 g/mol. Its IUPAC name is dimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID10436190
Molecular FormulaC25H26Cl2N2O5
Molecular Weight505.40 g/mol
Exact Mass504.12
IUPAC Namedimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc(Cl)cc1)N(C)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C25H26Cl2N2O5/c1-28-13-24(22(31)33-3)19(15-5-9-17(26)10-6-15)29(2)20(16-7-11-18(27)12-8-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3/t19-,20+,24-,25+
InChIKeyMUNCDYSDMHCDQC-YQXZIBMNSA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 10436190) is dimethyl (1R,2R,4S,5S)-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 dimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccc(Cl)cc1)N(C)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of dimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is MUNCDYSDMHCDQC-YQXZIBMNSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5/c1-28-13-24(22(31)33-3)19(15-5-9-17(26)10-6-15)29(2)20(16-7-11-18(27)12-8-16)25(14-28,21(24)30)23(32)34-4/h5-12,19-20H,13-14H2,1-4H3/t19-,20+,24-,25+.
What are the key properties of dimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl (1R,2R,4S,5S)-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 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 (1R,2R,4S,5S)-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 10436190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).