diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

C31H45N7O6 — CID 162225268

IUPACdiethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESCCOC(=O)C(=O)OCC.O=C1C(=O)N2CCN1CCNCc1cccc(n1)C2.c1cc2nc(c1)CNCCCCCNC2
InChIInChI=1S/C13H16N4O2.C12H19N3.C6H10O4/c18-12-13(19)17-7-6-16(12)5-4-14-8-10-2-1-3-11(9-17)15-10;1-2-7-13-9-11-5-4-6-12(15-11)10-14-8-3-1;1-3-9-5(7)6(8)10-4-2/h1-3,14H,4-9H2;4-6,13-14H,1-3,7-10H2;3-4H2,1-2H3
InChIKeyZURBUSBDEATNBD-UHFFFAOYSA-N
MW611.74 g/mol
LogP0.91
Rot. Bonds2

About diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (PubChem CID 162225268) has the molecular formula C31H45N7O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

Molecular Properties

Compound Namediethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
PubChem CID162225268
Molecular FormulaC31H45N7O6
Molecular Weight611.74 g/mol
Exact Mass611.34
IUPAC Namediethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESCCOC(=O)C(=O)OCC.O=C1C(=O)N2CCN1CCNCc1cccc(n1)C2.c1cc2nc(c1)CNCCCCCNC2
InChIInChI=1S/C13H16N4O2.C12H19N3.C6H10O4/c18-12-13(19)17-7-6-16(12)5-4-14-8-10-2-1-3-11(9-17)15-10;1-2-7-13-9-11-5-4-6-12(15-11)10-14-8-3-1;1-3-9-5(7)6(8)10-4-2/h1-3,14H,4-9H2;4-6,13-14H,1-3,7-10H2;3-4H2,1-2H3
InChIKeyZURBUSBDEATNBD-UHFFFAOYSA-N
XLogP0.91
TPSA155.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene with MolForge

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Related Compounds

ethyl 2-oxopropanoate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 162150349
1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one
CID 137393075
1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-14-one
CID 137393074
3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide
CID 86751731
2-bromo-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 159889693
6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene;molecular hydrogen
CID 142978119
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
3,6,9-triethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 59119738
ethyl 6-piperidin-1-ylpyridine-2-carboxylate
CID 146501154
dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate
CID 172595135
ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate
CID 59796771
4-pyren-1-yl-1-(3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl)butan-1-one
CID 10553094

Frequently Asked Questions

What is the IUPAC name of diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The IUPAC name of diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (CID 162225268) is diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.
What is the SMILES notation for diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The canonical SMILES for diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is CCOC(=O)C(=O)OCC.O=C1C(=O)N2CCN1CCNCc1cccc(n1)C2.c1cc2nc(c1)CNCCCCCNC2.
What is the InChIKey of diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The InChIKey is ZURBUSBDEATNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2.C12H19N3.C6H10O4/c18-12-13(19)17-7-6-16(12)5-4-14-8-10-2-1-3-11(9-17)15-10;1-2-7-13-9-11-5-4-6-12(15-11)10-14-8-3-1;1-3-9-5(7)6(8)10-4-2/h1-3,14H,4-9H2;4-6,13-14H,1-3,7-10H2;3-4H2,1-2H3.
What are the key properties of diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene has a molecular weight of 611.74 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl oxalate;1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-triene-13,14-dione;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 162225268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).