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

C27H32N2O5 — CID 15033955

IUPACdimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1cccc(C)c1)N(C)C2c1cccc(C)c1
InChIInChI=1S/C27H32N2O5/c1-17-9-7-11-19(13-17)21-26(24(31)33-5)15-28(3)16-27(23(26)30,25(32)34-6)22(29(21)4)20-12-8-10-18(2)14-20/h7-14,21-22H,15-16H2,1-6H3
InChIKeyAVWRCQVFTFTWCN-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.86
Rot. Bonds4

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

dimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 15033955) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is dimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID15033955
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namedimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1cccc(C)c1)N(C)C2c1cccc(C)c1
InChIInChI=1S/C27H32N2O5/c1-17-9-7-11-19(13-17)21-26(24(31)33-5)15-28(3)16-27(23(26)30,25(32)34-6)22(29(21)4)20-12-8-10-18(2)14-20/h7-14,21-22H,15-16H2,1-6H3
InChIKeyAVWRCQVFTFTWCN-UHFFFAOYSA-N
XLogP2.86
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.86
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 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 15033955) is dimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1cccc(C)c1)N(C)C2c1cccc(C)c1.
What is the InChIKey of dimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is AVWRCQVFTFTWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17-9-7-11-19(13-17)21-26(24(31)33-5)15-28(3)16-27(23(26)30,25(32)34-6)22(29(21)4)20-12-8-10-18(2)14-20/h7-14,21-22H,15-16H2,1-6H3.
What are the key properties of dimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 464.56 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,7-dimethyl-2,4-bis(3-methylphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 15033955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).