3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one

C29H38N4O3 — CID 133072765

About 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one

3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one (PubChem CID 133072765) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one
• PubChem CID: 133072765
• Molecular Formula: C29H38N4O3
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.29
• IUPAC Name: 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one
• SMILES: Cc1ccc(-c2cc(C(=O)N3CCCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)n[nH]2)o1
• InChI: InChI=1S/C29H38N4O3/c1-21(2)18-28(34)33-17-11-7-5-4-6-10-16-32(20-23-12-8-9-13-26(23)33)29(35)25-19-24(30-31-25)27-15-14-22(3)36-27/h8-9,12-15,19,21H,4-7,10-11,16-18,20H2,1-3H3,(H,30,31)
• InChIKey: QPSGJVCNFOSAGC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one (CID 133072765) is 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one is Cc1ccc(-c2cc(C(=O)N3CCCCCCCCN(C(=O)CC(C)C)c4ccccc4C3)n[nH]2)o1.

What is the InChIKey of 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one?

The InChIKey is QPSGJVCNFOSAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-21(2)18-28(34)33-17-11-7-5-4-6-10-16-32(20-23-12-8-9-13-26(23)33)29(35)25-19-24(30-31-25)27-15-14-22(3)36-27/h8-9,12-15,19,21H,4-7,10-11,16-18,20H2,1-3H3,(H,30,31).

What are the key properties of 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one?

3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one has a molecular weight of 490.65 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one is sourced from PubChem (CID 133072765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).