16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione

C17H18N6O2 — CID 58153897

IUPAC16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione
SMILESCN1C(=O)CCN2CCC(=O)Nc3cccc(c3)Nc3ncc1c2n3
InChIInChI=1S/C17H18N6O2/c1-22-13-10-18-17-20-12-4-2-3-11(9-12)19-14(24)5-7-23(16(13)21-17)8-6-15(22)25/h2-4,9-10H,5-8H2,1H3,(H,19,24)(H,18,20,21)
InChIKeyKRCJBHGRIATJPP-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.74
Rot. Bonds

About 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione

16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione (PubChem CID 58153897) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione.

Molecular Properties

Compound Name16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione
PubChem CID58153897
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione
SMILESCN1C(=O)CCN2CCC(=O)Nc3cccc(c3)Nc3ncc1c2n3
InChIInChI=1S/C17H18N6O2/c1-22-13-10-18-17-20-12-4-2-3-11(9-12)19-14(24)5-7-23(16(13)21-17)8-6-15(22)25/h2-4,9-10H,5-8H2,1H3,(H,19,24)(H,18,20,21)
InChIKeyKRCJBHGRIATJPP-UHFFFAOYSA-N
XLogP1.74
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione?
The IUPAC name of 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione (CID 58153897) is 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione.
What is the SMILES notation for 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione?
The canonical SMILES for 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione is CN1C(=O)CCN2CCC(=O)Nc3cccc(c3)Nc3ncc1c2n3.
What is the InChIKey of 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione?
The InChIKey is KRCJBHGRIATJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-22-13-10-18-17-20-12-4-2-3-11(9-12)19-14(24)5-7-23(16(13)21-17)8-6-15(22)25/h2-4,9-10H,5-8H2,1H3,(H,19,24)(H,18,20,21).
What are the key properties of 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione?
16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione has a molecular weight of 338.37 g/mol, XLogP of 1.74, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-2,8,12,16,19,20-hexazatetracyclo[10.7.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaene-9,15-dione is sourced from PubChem (CID 58153897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).