8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione

C28H16N4O3 — CID 21156102

IUPAC8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione
SMILESCCOc1cccc2nc3c4ccc5c(=O)n6c7ccccc7nc6c6ccc(c(=O)n3c12)c4c56
InChIInChI=1S/C28H16N4O3/c1-2-35-21-9-5-7-19-24(21)32-26(30-19)15-11-12-16-22-14(10-13-17(23(15)22)28(32)34)25-29-18-6-3-4-8-20(18)31(25)27(16)33/h3-13H,2H2,1H3
InChIKeyKFPCYEVOZYWCGT-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.74
Rot. Bonds2

About 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione

8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione (PubChem CID 21156102) has the molecular formula C28H16N4O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione.

Molecular Properties

Compound Name8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione
PubChem CID21156102
Molecular FormulaC28H16N4O3
Molecular Weight456.46 g/mol
Exact Mass456.12
IUPAC Name8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione
SMILESCCOc1cccc2nc3c4ccc5c(=O)n6c7ccccc7nc6c6ccc(c(=O)n3c12)c4c56
InChIInChI=1S/C28H16N4O3/c1-2-35-21-9-5-7-19-24(21)32-26(30-19)15-11-12-16-22-14(10-13-17(23(15)22)28(32)34)25-29-18-6-3-4-8-20(18)31(25)27(16)33/h3-13H,2H2,1H3
InChIKeyKFPCYEVOZYWCGT-UHFFFAOYSA-N
XLogP4.74
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione?
The IUPAC name of 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione (CID 21156102) is 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione.
What is the SMILES notation for 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione?
The canonical SMILES for 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione is CCOc1cccc2nc3c4ccc5c(=O)n6c7ccccc7nc6c6ccc(c(=O)n3c12)c4c56.
What is the InChIKey of 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione?
The InChIKey is KFPCYEVOZYWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4O3/c1-2-35-21-9-5-7-19-24(21)32-26(30-19)15-11-12-16-22-14(10-13-17(23(15)22)28(32)34)25-29-18-6-3-4-8-20(18)31(25)27(16)33/h3-13H,2H2,1H3.
What are the key properties of 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione?
8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione has a molecular weight of 456.46 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18,20,22,26-tridecaene-11,25-dione is sourced from PubChem (CID 21156102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).