16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C21H24N6O2 — CID 122472072

IUPAC16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCn1cc2c(n1)C(=O)NCCCCCCn1cc(cn1)-c1cccc(c1)C(=O)N2
InChIInChI=1S/C21H24N6O2/c1-26-14-18-19(25-26)21(29)22-9-4-2-3-5-10-27-13-17(12-23-27)15-7-6-8-16(11-15)20(28)24-18/h6-8,11-14H,2-5,9-10H2,1H3,(H,22,29)(H,24,28)
InChIKeyWYLVPVUYCUHITQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.84
Rot. Bonds

About 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 122472072) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound Name16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID122472072
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCn1cc2c(n1)C(=O)NCCCCCCn1cc(cn1)-c1cccc(c1)C(=O)N2
InChIInChI=1S/C21H24N6O2/c1-26-14-18-19(25-26)21(29)22-9-4-2-3-5-10-27-13-17(12-23-27)15-7-6-8-16(11-15)20(28)24-18/h6-8,11-14H,2-5,9-10H2,1H3,(H,22,29)(H,24,28)
InChIKeyWYLVPVUYCUHITQ-UHFFFAOYSA-N
XLogP2.84
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 122472072) is 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is Cn1cc2c(n1)C(=O)NCCCCCCn1cc(cn1)-c1cccc(c1)C(=O)N2.
What is the InChIKey of 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is WYLVPVUYCUHITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-26-14-18-19(25-26)21(29)22-9-4-2-3-5-10-27-13-17(12-23-27)15-7-6-8-16(11-15)20(28)24-18/h6-8,11-14H,2-5,9-10H2,1H3,(H,22,29)(H,24,28).
What are the key properties of 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 392.46 g/mol, XLogP of 2.84, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 122472072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).