5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione

C28H16N4O3 — CID 21156101

IUPAC5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione
SMILESCCOc1cccc2c1nc1c3ccc4c5c(ccc(c(=O)n21)c35)c(=O)n1c2ccccc2nc41
InChIInChI=1S/C28H16N4O3/c1-2-35-21-9-5-8-20-24(21)30-26-15-11-10-14-22-16(12-13-17(23(15)22)28(34)32(20)26)27(33)31-19-7-4-3-6-18(19)29-25(14)31/h3-13H,2H2,1H3
InChIKeySLSFMTUBMOHAAN-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.74
Rot. Bonds2

About 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione

5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione (PubChem CID 21156101) has the molecular formula C28H16N4O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione.

Molecular Properties

Compound Name5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione
PubChem CID21156101
Molecular FormulaC28H16N4O3
Molecular Weight456.46 g/mol
Exact Mass456.12
IUPAC Name5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione
SMILESCCOc1cccc2c1nc1c3ccc4c5c(ccc(c(=O)n21)c35)c(=O)n1c2ccccc2nc41
InChIInChI=1S/C28H16N4O3/c1-2-35-21-9-5-8-20-24(21)30-26-15-11-10-14-22-16(12-13-17(23(15)22)28(34)32(20)26)27(33)31-19-7-4-3-6-18(19)29-25(14)31/h3-13H,2H2,1H3
InChIKeySLSFMTUBMOHAAN-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 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione?
The IUPAC name of 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione (CID 21156101) is 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione.
What is the SMILES notation for 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione?
The canonical SMILES for 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione is CCOc1cccc2c1nc1c3ccc4c5c(ccc(c(=O)n21)c35)c(=O)n1c2ccccc2nc41.
What is the InChIKey of 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione?
The InChIKey is SLSFMTUBMOHAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4O3/c1-2-35-21-9-5-8-20-24(21)30-26-15-11-10-14-22-16(12-13-17(23(15)22)28(34)32(20)26)27(33)31-19-7-4-3-6-18(19)29-25(14)31/h3-13H,2H2,1H3.
What are the key properties of 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione?
5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-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 5-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaene-11,16-dione is sourced from PubChem (CID 21156101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).