dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

C31H30N4O5 — CID 12066969

IUPACdimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccc3ccccc3n1)N(C)C2c1ccc2ccccc2n1
InChIInChI=1S/C31H30N4O5/c1-34-17-30(28(37)39-3)25(23-15-13-19-9-5-7-11-21(19)32-23)35(2)26(31(18-34,27(30)36)29(38)40-4)24-16-14-20-10-6-8-12-22(20)33-24/h5-16,25-26H,17-18H2,1-4H3
InChIKeyUHYKARPTRKJNJF-UHFFFAOYSA-N
MW538.60 g/mol
LogP3.34
Rot. Bonds4

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

dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (PubChem CID 12066969) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
PubChem CID12066969
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Namedimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILESCOC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccc3ccccc3n1)N(C)C2c1ccc2ccccc2n1
InChIInChI=1S/C31H30N4O5/c1-34-17-30(28(37)39-3)25(23-15-13-19-9-5-7-11-21(19)32-23)35(2)26(31(18-34,27(30)36)29(38)40-4)24-16-14-20-10-6-8-12-22(20)33-24/h5-16,25-26H,17-18H2,1-4H3
InChIKeyUHYKARPTRKJNJF-UHFFFAOYSA-N
XLogP3.34
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The IUPAC name of dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate (CID 12066969) is dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The canonical SMILES for dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccc3ccccc3n1)N(C)C2c1ccc2ccccc2n1.
What is the InChIKey of dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
The InChIKey is UHYKARPTRKJNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-34-17-30(28(37)39-3)25(23-15-13-19-9-5-7-11-21(19)32-23)35(2)26(31(18-34,27(30)36)29(38)40-4)24-16-14-20-10-6-8-12-22(20)33-24/h5-16,25-26H,17-18H2,1-4H3.
What are the key properties of dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate?
dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate has a molecular weight of 538.60 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,7-dimethyl-9-oxo-2,4-di(quinolin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate is sourced from PubChem (CID 12066969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).