10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione

C20H22N8O4 — CID 122472076

IUPAC10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione
SMILESCN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CCOC1=O
InChIInChI=1S/C20H22N8O4/c1-26-7-6-21-19(30)17-16(12-27(2)25-17)24-18(29)15-5-3-4-14(23-15)13-10-22-28(11-13)8-9-32-20(26)31/h3-5,10-12H,6-9H2,1-2H3,(H,21,30)(H,24,29)
InChIKeyIOGAJFHQVURNGY-UHFFFAOYSA-N
MW438.45 g/mol
LogP0.74
Rot. Bonds

About 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione

10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione (PubChem CID 122472076) has the molecular formula C20H22N8O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione.

Molecular Properties

Compound Name10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione
PubChem CID122472076
Molecular FormulaC20H22N8O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione
SMILESCN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CCOC1=O
InChIInChI=1S/C20H22N8O4/c1-26-7-6-21-19(30)17-16(12-27(2)25-17)24-18(29)15-5-3-4-14(23-15)13-10-22-28(11-13)8-9-32-20(26)31/h3-5,10-12H,6-9H2,1-2H3,(H,21,30)(H,24,29)
InChIKeyIOGAJFHQVURNGY-UHFFFAOYSA-N
XLogP0.74
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione?
The IUPAC name of 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione (CID 122472076) is 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione.
What is the SMILES notation for 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione?
The canonical SMILES for 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione is CN1CCNC(=O)c2nn(C)cc2NC(=O)c2cccc(n2)-c2cnn(c2)CCOC1=O.
What is the InChIKey of 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione?
The InChIKey is IOGAJFHQVURNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O4/c1-26-7-6-21-19(30)17-16(12-27(2)25-17)24-18(29)15-5-3-4-14(23-15)13-10-22-28(11-13)8-9-32-20(26)31/h3-5,10-12H,6-9H2,1-2H3,(H,21,30)(H,24,29).
What are the key properties of 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione?
10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione has a molecular weight of 438.45 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10,17-dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione is sourced from PubChem (CID 122472076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).