27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione

C28H16N4O3 — CID 3085937

IUPAC27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione
SMILESCCOc1cc2c3c(ccc4c(=O)n5c6ccccc6nc5c1c43)c(=O)n1c3ccccc3nc21
InChIInChI=1S/C28H16N4O3/c1-2-35-21-13-16-22-14(27(33)31-19-9-5-3-7-17(19)29-25(16)31)11-12-15-23(22)24(21)26-30-18-8-4-6-10-20(18)32(26)28(15)34/h3-13H,2H2,1H3
InChIKeySEUTWOUYJUTTFW-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.74
Rot. Bonds2

About 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione

27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione (PubChem CID 3085937) has the molecular formula C28H16N4O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione.

Molecular Properties

Compound Name27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione
PubChem CID3085937
Molecular FormulaC28H16N4O3
Molecular Weight456.46 g/mol
Exact Mass456.12
IUPAC Name27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione
SMILESCCOc1cc2c3c(ccc4c(=O)n5c6ccccc6nc5c1c43)c(=O)n1c3ccccc3nc21
InChIInChI=1S/C28H16N4O3/c1-2-35-21-13-16-22-14(27(33)31-19-9-5-3-7-17(19)29-25(16)31)11-12-15-23(22)24(21)26-30-18-8-4-6-10-20(18)32(26)28(15)34/h3-13H,2H2,1H3
InChIKeySEUTWOUYJUTTFW-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 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione?
The IUPAC name of 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione (CID 3085937) is 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione.
What is the SMILES notation for 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione?
The canonical SMILES for 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione is CCOc1cc2c3c(ccc4c(=O)n5c6ccccc6nc5c1c43)c(=O)n1c3ccccc3nc21.
What is the InChIKey of 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione?
The InChIKey is SEUTWOUYJUTTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4O3/c1-2-35-21-13-16-22-14(27(33)31-19-9-5-3-7-17(19)29-25(16)31)11-12-15-23(22)24(21)26-30-18-8-4-6-10-20(18)32(26)28(15)34/h3-13H,2H2,1H3.
What are the key properties of 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione?
27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-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 27-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),18,20,22,24,26-tridecaene-11,16-dione is sourced from PubChem (CID 3085937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).