8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone

C26H10N2O4 — CID 56606601

IUPAC8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone
SMILESO=c1[nH]c(=O)c2cc3cc4ccc5c(=O)[nH]c(=O)c6cc7cc8ccc1c2c8c3c7c4c56
InChIInChI=1S/C26H10N2O4/c29-23-13-3-1-9-5-11-7-16-22-14(24(30)28-26(16)32)4-2-10-6-12-8-15(25(31)27-23)21(13)17(9)19(12)20(11)18(10)22/h1-8H,(H,27,29,31)(H,28,30,32)
InChIKeyDPCCDURKWAUCOW-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.61
Rot. Bonds

About 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone

8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone (PubChem CID 56606601) has the molecular formula C26H10N2O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone.

Molecular Properties

Compound Name8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone
PubChem CID56606601
Molecular FormulaC26H10N2O4
Molecular Weight414.38 g/mol
Exact Mass414.06
IUPAC Name8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone
SMILESO=c1[nH]c(=O)c2cc3cc4ccc5c(=O)[nH]c(=O)c6cc7cc8ccc1c2c8c3c7c4c56
InChIInChI=1S/C26H10N2O4/c29-23-13-3-1-9-5-11-7-16-22-14(24(30)28-26(16)32)4-2-10-6-12-8-15(25(31)27-23)21(13)17(9)19(12)20(11)18(10)22/h1-8H,(H,27,29,31)(H,28,30,32)
InChIKeyDPCCDURKWAUCOW-UHFFFAOYSA-N
XLogP3.61
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone?
The IUPAC name of 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone (CID 56606601) is 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone.
What is the SMILES notation for 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone?
The canonical SMILES for 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone is O=c1[nH]c(=O)c2cc3cc4ccc5c(=O)[nH]c(=O)c6cc7cc8ccc1c2c8c3c7c4c56.
What is the InChIKey of 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone?
The InChIKey is DPCCDURKWAUCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10N2O4/c29-23-13-3-1-9-5-11-7-16-22-14(24(30)28-26(16)32)4-2-10-6-12-8-15(25(31)27-23)21(13)17(9)19(12)20(11)18(10)22/h1-8H,(H,27,29,31)(H,28,30,32).
What are the key properties of 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone?
8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone has a molecular weight of 414.38 g/mol, XLogP of 3.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone is sourced from PubChem (CID 56606601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).