6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione

C30H20N4O4 — CID 20587610

IUPAC6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione
SMILESCCOc1ccc2c(c1)nc1c3ccc4c(=O)n5c6cc(OCC)ccc6nc5c5ccc(c(=O)n21)c3c45
InChIInChI=1S/C30H20N4O4/c1-3-37-15-6-12-23-22(13-15)32-28-18-8-10-20-25-17(7-9-19(26(18)25)29(35)33(23)28)27-31-21-11-5-16(38-4-2)14-24(21)34(27)30(20)36/h5-14H,3-4H2,1-2H3
InChIKeyIXILZCUJNUCRDR-UHFFFAOYSA-N
MW500.51 g/mol
LogP5.14
Rot. Bonds4

About 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione

6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione (PubChem CID 20587610) has the molecular formula C30H20N4O4 and a molecular weight of 500.51 g/mol. Its IUPAC name is 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione.

Molecular Properties

Compound Name6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione
PubChem CID20587610
Molecular FormulaC30H20N4O4
Molecular Weight500.51 g/mol
Exact Mass500.15
IUPAC Name6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione
SMILESCCOc1ccc2c(c1)nc1c3ccc4c(=O)n5c6cc(OCC)ccc6nc5c5ccc(c(=O)n21)c3c45
InChIInChI=1S/C30H20N4O4/c1-3-37-15-6-12-23-22(13-15)32-28-18-8-10-20-25-17(7-9-19(26(18)25)29(35)33(23)28)27-31-21-11-5-16(38-4-2)14-24(21)34(27)30(20)36/h5-14H,3-4H2,1-2H3
InChIKeyIXILZCUJNUCRDR-UHFFFAOYSA-N
XLogP5.14
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione?
The IUPAC name of 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione (CID 20587610) is 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione.
What is the SMILES notation for 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione?
The canonical SMILES for 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione is CCOc1ccc2c(c1)nc1c3ccc4c(=O)n5c6cc(OCC)ccc6nc5c5ccc(c(=O)n21)c3c45.
What is the InChIKey of 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione?
The InChIKey is IXILZCUJNUCRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4O4/c1-3-37-15-6-12-23-22(13-15)32-28-18-8-10-20-25-17(7-9-19(26(18)25)29(35)33(23)28)27-31-21-11-5-16(38-4-2)14-24(21)34(27)30(20)36/h5-14H,3-4H2,1-2H3.
What are the key properties of 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione?
6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione has a molecular weight of 500.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,21-diethoxy-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(23),19,21,26-tridecaene-11,25-dione is sourced from PubChem (CID 20587610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).