16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

C21H19N7O2 — CID 146366742

About 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (PubChem CID 146366742) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.

Molecular Properties

• Compound Name: 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
• PubChem CID: 146366742
• Molecular Formula: C21H19N7O2
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.16
• IUPAC Name: 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
• SMILES: COCc1nnn2c1Cc1c(C#Cc3ccnn3C)ncn1-c1ccc(OC)cc1-2
• InChI: InChI=1S/C21H19N7O2/c1-26-14(8-9-23-26)4-6-16-19-11-20-17(12-29-2)24-25-28(20)21-10-15(30-3)5-7-18(21)27(19)13-22-16/h5,7-10,13H,11-12H2,1-3H3
• InChIKey: FNFKMNYLOGNNAM-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 84.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?

The IUPAC name of 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (CID 146366742) is 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.

What is the SMILES notation for 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?

The canonical SMILES for 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is COCc1nnn2c1Cc1c(C#Cc3ccnn3C)ncn1-c1ccc(OC)cc1-2.

What is the InChIKey of 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?

The InChIKey is FNFKMNYLOGNNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-26-14(8-9-23-26)4-6-16-19-11-20-17(12-29-2)24-25-28(20)21-10-15(30-3)5-7-18(21)27(19)13-22-16/h5,7-10,13H,11-12H2,1-3H3.

What are the key properties of 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?

16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene has a molecular weight of 401.43 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methoxy-5-(methoxymethyl)-9-[2-(2-methylpyrazol-3-yl)ethynyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is sourced from PubChem (CID 146366742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).