2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

C29H36N4O3 — CID 133068448

About 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (PubChem CID 133068448) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
• PubChem CID: 133068448
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
• SMILES: COCC(=O)N1CCCCCCCCN(C(=O)c2ccc(C)c(-n3cccn3)c2)Cc2ccccc21
• InChI: InChI=1S/C29H36N4O3/c1-23-14-15-24(20-27(23)33-19-11-16-30-33)29(35)31-17-9-5-3-4-6-10-18-32(28(34)22-36-2)26-13-8-7-12-25(26)21-31/h7-8,11-16,19-20H,3-6,9-10,17-18,21-22H2,1-2H3
• InChIKey: BGJABTINDWVOQQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?

The IUPAC name of 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (CID 133068448) is 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is COCC(=O)N1CCCCCCCCN(C(=O)c2ccc(C)c(-n3cccn3)c2)Cc2ccccc21.

What is the InChIKey of 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?

The InChIKey is BGJABTINDWVOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-23-14-15-24(20-27(23)33-19-11-16-30-33)29(35)31-17-9-5-3-4-6-10-18-32(28(34)22-36-2)26-13-8-7-12-25(26)21-31/h7-8,11-16,19-20H,3-6,9-10,17-18,21-22H2,1-2H3.

What are the key properties of 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?

2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone has a molecular weight of 488.63 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 133068448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).