diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate

C23H23N3O6 — CID 10873815

IUPACdiethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate
SMILESCCOC(=O)N1COCc2c1ccc1cc3ccc4c(c3nc21)COCN4C(=O)OCC
InChIInChI=1S/C23H23N3O6/c1-3-31-22(27)25-12-29-10-16-18(25)7-5-14-9-15-6-8-19-17(21(15)24-20(14)16)11-30-13-26(19)23(28)32-4-2/h5-9H,3-4,10-13H2,1-2H3
InChIKeySMUVMOSYBRZRQF-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.29
Rot. Bonds2

About diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate

diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate (PubChem CID 10873815) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate.

Molecular Properties

Compound Namediethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate
PubChem CID10873815
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Namediethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate
SMILESCCOC(=O)N1COCc2c1ccc1cc3ccc4c(c3nc21)COCN4C(=O)OCC
InChIInChI=1S/C23H23N3O6/c1-3-31-22(27)25-12-29-10-16-18(25)7-5-14-9-15-6-8-19-17(21(15)24-20(14)16)11-30-13-26(19)23(28)32-4-2/h5-9H,3-4,10-13H2,1-2H3
InChIKeySMUVMOSYBRZRQF-UHFFFAOYSA-N
XLogP4.29
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate?
The IUPAC name of diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate (CID 10873815) is diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate.
What is the SMILES notation for diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate?
The canonical SMILES for diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate is CCOC(=O)N1COCc2c1ccc1cc3ccc4c(c3nc21)COCN4C(=O)OCC.
What is the InChIKey of diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate?
The InChIKey is SMUVMOSYBRZRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-3-31-22(27)25-12-29-10-16-18(25)7-5-14-9-15-6-8-19-17(21(15)24-20(14)16)11-30-13-26(19)23(28)32-4-2/h5-9H,3-4,10-13H2,1-2H3.
What are the key properties of diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate?
diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate has a molecular weight of 437.45 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6,20-dioxa-2,8,18-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),10,13,15,17(22)-heptaene-8,18-dicarboxylate is sourced from PubChem (CID 10873815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).