20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione

C22H24N8O5 — CID 122472079

IUPAC20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione
SMILESCn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C22H24N8O5/c1-28-13-18-19(27-28)21(32)23-10-15-12-29(5-7-34-15)22(33)35-8-6-30-11-14(9-24-30)16-3-2-4-17(25-16)20(31)26-18/h2-4,9,11,13,15H,5-8,10,12H2,1H3,(H,23,32)(H,26,31)
InChIKeyQJYCHNPBBAGVAL-UHFFFAOYSA-N
MW480.49 g/mol
LogP0.51
Rot. Bonds

About 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione

20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione (PubChem CID 122472079) has the molecular formula C22H24N8O5 and a molecular weight of 480.49 g/mol. Its IUPAC name is 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione.

Molecular Properties

Compound Name20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione
PubChem CID122472079
Molecular FormulaC22H24N8O5
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione
SMILESCn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C22H24N8O5/c1-28-13-18-19(27-28)21(32)23-10-15-12-29(5-7-34-15)22(33)35-8-6-30-11-14(9-24-30)16-3-2-4-17(25-16)20(31)26-18/h2-4,9,11,13,15H,5-8,10,12H2,1H3,(H,23,32)(H,26,31)
InChIKeyQJYCHNPBBAGVAL-UHFFFAOYSA-N
XLogP0.51
TPSA145.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione?
The IUPAC name of 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione (CID 122472079) is 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione.
What is the SMILES notation for 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione?
The canonical SMILES for 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione is Cn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2.
What is the InChIKey of 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione?
The InChIKey is QJYCHNPBBAGVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O5/c1-28-13-18-19(27-28)21(32)23-10-15-12-29(5-7-34-15)22(33)35-8-6-30-11-14(9-24-30)16-3-2-4-17(25-16)20(31)26-18/h2-4,9,11,13,15H,5-8,10,12H2,1H3,(H,23,32)(H,26,31).
What are the key properties of 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione?
20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione has a molecular weight of 480.49 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione is sourced from PubChem (CID 122472079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).