3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone

C18H22N4O10-2 — CID 101010796

IUPAC3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone
SMILESO=C1OCCOCCOC(=O)C2C=C(N[N-]2)C(=O)OCCOCCOC(=O)C2C=C1N[N-]2
InChIInChI=1S/C18H22N4O10/c23-15-11-9-12(20-19-11)17(25)31-7-3-28-4-8-32-18(26)14-10-13(21-22-14)16(24)30-6-2-27-1-5-29-15/h9-11,14,20-21H,1-8H2/q-2
InChIKeyRGTPPVOANSBWMP-UHFFFAOYSA-N
MW454.39 g/mol
LogP-1.51
Rot. Bonds

About 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone

3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone (PubChem CID 101010796) has the molecular formula C18H22N4O10-2 and a molecular weight of 454.39 g/mol. Its IUPAC name is 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone.

Molecular Properties

Compound Name3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone
PubChem CID101010796
Molecular FormulaC18H22N4O10-2
Molecular Weight454.39 g/mol
Exact Mass454.13
IUPAC Name3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone
SMILESO=C1OCCOCCOC(=O)C2C=C(N[N-]2)C(=O)OCCOCCOC(=O)C2C=C1N[N-]2
InChIInChI=1S/C18H22N4O10/c23-15-11-9-12(20-19-11)17(25)31-7-3-28-4-8-32-18(26)14-10-13(21-22-14)16(24)30-6-2-27-1-5-29-15/h9-11,14,20-21H,1-8H2/q-2
InChIKeyRGTPPVOANSBWMP-UHFFFAOYSA-N
XLogP-1.51
TPSA175.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone?
The IUPAC name of 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone (CID 101010796) is 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone.
What is the SMILES notation for 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone?
The canonical SMILES for 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone is O=C1OCCOCCOC(=O)C2C=C(N[N-]2)C(=O)OCCOCCOC(=O)C2C=C1N[N-]2.
What is the InChIKey of 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone?
The InChIKey is RGTPPVOANSBWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O10/c23-15-11-9-12(20-19-11)17(25)31-7-3-28-4-8-32-18(26)14-10-13(21-22-14)16(24)30-6-2-27-1-5-29-15/h9-11,14,20-21H,1-8H2/q-2.
What are the key properties of 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone?
3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone has a molecular weight of 454.39 g/mol, XLogP of -1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,16,19,22-hexaoxa-13,26-diaza-12,25-diazanidatricyclo[22.2.1.111,14]octacosa-1(27),14(28)-diene-2,10,15,23-tetrone is sourced from PubChem (CID 101010796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).