diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate

C28H24N4O4 — CID 21026811

IUPACdiethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate
SMILESCCOC(=O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(C(=O)OCC)nc1-4
InChIInChI=1S/C28H24N4O4/c1-3-35-27(33)20-11-9-15-5-7-17-13-19-14-18-8-6-16-10-12-21(28(34)36-4-2)30-23(16)25(18)32-26(19)31-24(17)22(15)29-20/h9-14H,3-8H2,1-2H3
InChIKeyDOPYZNUYNVCFBB-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.30
Rot. Bonds4

About diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate

diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate (PubChem CID 21026811) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate
PubChem CID21026811
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Namediethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate
SMILESCCOC(=O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(C(=O)OCC)nc1-4
InChIInChI=1S/C28H24N4O4/c1-3-35-27(33)20-11-9-15-5-7-17-13-19-14-18-8-6-16-10-12-21(28(34)36-4-2)30-23(16)25(18)32-26(19)31-24(17)22(15)29-20/h9-14H,3-8H2,1-2H3
InChIKeyDOPYZNUYNVCFBB-UHFFFAOYSA-N
XLogP4.30
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate?
The IUPAC name of diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate (CID 21026811) is diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate.
What is the SMILES notation for diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate?
The canonical SMILES for diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate is CCOC(=O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(C(=O)OCC)nc1-4.
What is the InChIKey of diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate?
The InChIKey is DOPYZNUYNVCFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-3-35-27(33)20-11-9-15-5-7-17-13-19-14-18-8-6-16-10-12-21(28(34)36-4-2)30-23(16)25(18)32-26(19)31-24(17)22(15)29-20/h9-14H,3-8H2,1-2H3.
What are the key properties of diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate?
diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate has a molecular weight of 480.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylate is sourced from PubChem (CID 21026811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).