26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione

C22H24N8O5 — CID 122472093

IUPAC26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione
SMILESCn1cc2c(n1)C(=O)NC1CCN(CC1O)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C22H24N8O5/c1-28-11-17-19(27-28)21(33)25-15-5-6-29(12-18(15)31)22(34)35-8-7-30-10-13(9-23-30)14-3-2-4-16(24-14)20(32)26-17/h2-4,9-11,15,18,31H,5-8,12H2,1H3,(H,25,33)(H,26,32)
InChIKeyWRTZYBOVKITHIR-UHFFFAOYSA-N
MW480.49 g/mol
LogP0.25
Rot. Bonds

About 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione

26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione (PubChem CID 122472093) has the molecular formula C22H24N8O5 and a molecular weight of 480.49 g/mol. Its IUPAC name is 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione.

Molecular Properties

Compound Name26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione
PubChem CID122472093
Molecular FormulaC22H24N8O5
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione
SMILESCn1cc2c(n1)C(=O)NC1CCN(CC1O)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C22H24N8O5/c1-28-11-17-19(27-28)21(33)25-15-5-6-29(12-18(15)31)22(34)35-8-7-30-10-13(9-23-30)14-3-2-4-16(24-14)20(32)26-17/h2-4,9-11,15,18,31H,5-8,12H2,1H3,(H,25,33)(H,26,32)
InChIKeyWRTZYBOVKITHIR-UHFFFAOYSA-N
XLogP0.25
TPSA156.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione?
The IUPAC name of 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione (CID 122472093) is 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione.
What is the SMILES notation for 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione?
The canonical SMILES for 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione is Cn1cc2c(n1)C(=O)NC1CCN(CC1O)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2.
What is the InChIKey of 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione?
The InChIKey is WRTZYBOVKITHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O5/c1-28-11-17-19(27-28)21(33)25-15-5-6-29(12-18(15)31)22(34)35-8-7-30-10-13(9-23-30)14-3-2-4-16(24-14)20(32)26-17/h2-4,9-11,15,18,31H,5-8,12H2,1H3,(H,25,33)(H,26,32).
What are the key properties of 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione?
26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione has a molecular weight of 480.49 g/mol, XLogP of 0.25, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione is sourced from PubChem (CID 122472093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).