1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone

C20H40N8O4 — CID 10161462

IUPAC1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone
SMILESCC1CN(C)C(=O)NC(C)CN(C)C(=O)NC(C)CN(C)C(=O)NC(C)CN(C)C(=O)N1
InChIInChI=1S/C20H40N8O4/c1-13-9-25(5)18(30)22-15(3)11-27(7)20(32)24-16(4)12-28(8)19(31)23-14(2)10-26(6)17(29)21-13/h13-16H,9-12H2,1-8H3,(H,21,29)(H,22,30)(H,23,31)(H,24,32)
InChIKeyUERLRZVYVYYYMO-UHFFFAOYSA-N
MW456.59 g/mol
LogP0.12
Rot. Bonds

About 1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone

1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone (PubChem CID 10161462) has the molecular formula C20H40N8O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone.

Molecular Properties

Compound Name1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone
PubChem CID10161462
Molecular FormulaC20H40N8O4
Molecular Weight456.59 g/mol
Exact Mass456.32
IUPAC Name1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone
SMILESCC1CN(C)C(=O)NC(C)CN(C)C(=O)NC(C)CN(C)C(=O)NC(C)CN(C)C(=O)N1
InChIInChI=1S/C20H40N8O4/c1-13-9-25(5)18(30)22-15(3)11-27(7)20(32)24-16(4)12-28(8)19(31)23-14(2)10-26(6)17(29)21-13/h13-16H,9-12H2,1-8H3,(H,21,29)(H,22,30)(H,23,31)(H,24,32)
InChIKeyUERLRZVYVYYYMO-UHFFFAOYSA-N
XLogP0.12
TPSA129.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone?
The IUPAC name of 1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone (CID 10161462) is 1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone.
What is the SMILES notation for 1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone?
The canonical SMILES for 1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone is CC1CN(C)C(=O)NC(C)CN(C)C(=O)NC(C)CN(C)C(=O)NC(C)CN(C)C(=O)N1.
What is the InChIKey of 1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone?
The InChIKey is UERLRZVYVYYYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N8O4/c1-13-9-25(5)18(30)22-15(3)11-27(7)20(32)24-16(4)12-28(8)19(31)23-14(2)10-26(6)17(29)21-13/h13-16H,9-12H2,1-8H3,(H,21,29)(H,22,30)(H,23,31)(H,24,32).
What are the key properties of 1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone?
1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone has a molecular weight of 456.59 g/mol, XLogP of 0.12, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6,9,11,14,16,19-octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone is sourced from PubChem (CID 10161462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).