diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate

C25H24N2O4 — CID 15749683

IUPACdiethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2c(n(C)c3ccccc23)-c2c1c1ccccc1n2C
InChIInChI=1S/C25H24N2O4/c1-5-30-23(28)25(24(29)31-6-2)19-15-11-7-9-13-17(15)26(3)21(19)22-20(25)16-12-8-10-14-18(16)27(22)4/h7-14H,5-6H2,1-4H3
InChIKeySJTMTDCSGNTDKG-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.06
Rot. Bonds4

About diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate

diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate (PubChem CID 15749683) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate
PubChem CID15749683
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namediethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2c(n(C)c3ccccc23)-c2c1c1ccccc1n2C
InChIInChI=1S/C25H24N2O4/c1-5-30-23(28)25(24(29)31-6-2)19-15-11-7-9-13-17(15)26(3)21(19)22-20(25)16-12-8-10-14-18(16)27(22)4/h7-14H,5-6H2,1-4H3
InChIKeySJTMTDCSGNTDKG-UHFFFAOYSA-N
XLogP4.06
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate?
The IUPAC name of diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate (CID 15749683) is diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate.
What is the SMILES notation for diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate?
The canonical SMILES for diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2c(n(C)c3ccccc23)-c2c1c1ccccc1n2C.
What is the InChIKey of diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate?
The InChIKey is SJTMTDCSGNTDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-5-30-23(28)25(24(29)31-6-2)19-15-11-7-9-13-17(15)26(3)21(19)22-20(25)16-12-8-10-14-18(16)27(22)4/h7-14H,5-6H2,1-4H3.
What are the key properties of diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate?
diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,19-dimethyl-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene-11,11-dicarboxylate is sourced from PubChem (CID 15749683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).