12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione

C22H20N8O3 — CID 122470005

IUPAC12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione
SMILESCn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C22H20N8O3/c1-28-13-18-20(27-28)22(33)23-7-8-29-12-16(10-24-29)17-5-6-19(31)30(26-17)11-14-3-2-4-15(9-14)21(32)25-18/h2-6,9-10,12-13H,7-8,11H2,1H3,(H,23,33)(H,25,32)
InChIKeyWGAIHKWWBXYAKM-UHFFFAOYSA-N
MW444.46 g/mol
LogP0.88
Rot. Bonds

About 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione

12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione (PubChem CID 122470005) has the molecular formula C22H20N8O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione.

Molecular Properties

Compound Name12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione
PubChem CID122470005
Molecular FormulaC22H20N8O3
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione
SMILESCn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C22H20N8O3/c1-28-13-18-20(27-28)22(33)23-7-8-29-12-16(10-24-29)17-5-6-19(31)30(26-17)11-14-3-2-4-15(9-14)21(32)25-18/h2-6,9-10,12-13H,7-8,11H2,1H3,(H,23,33)(H,25,32)
InChIKeyWGAIHKWWBXYAKM-UHFFFAOYSA-N
XLogP0.88
TPSA128.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione?
The IUPAC name of 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione (CID 122470005) is 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione.
What is the SMILES notation for 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione?
The canonical SMILES for 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione is Cn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.
What is the InChIKey of 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione?
The InChIKey is WGAIHKWWBXYAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3/c1-28-13-18-20(27-28)22(33)23-7-8-29-12-16(10-24-29)17-5-6-19(31)30(26-17)11-14-3-2-4-15(9-14)21(32)25-18/h2-6,9-10,12-13H,7-8,11H2,1H3,(H,23,33)(H,25,32).
What are the key properties of 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione?
12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione has a molecular weight of 444.46 g/mol, XLogP of 0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione is sourced from PubChem (CID 122470005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).