N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide

C23H29N5O2 — CID 91823107

About N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide (PubChem CID 91823107) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
• PubChem CID: 91823107
• Molecular Formula: C23H29N5O2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.23
• IUPAC Name: N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
• SMILES: CCC(C)C(NC(=O)Cn1nc2c(cc1=O)CCCCC2)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C23H29N5O2/c1-3-15(2)22(23-24-18-11-7-8-12-19(18)25-23)26-20(29)14-28-21(30)13-16-9-5-4-6-10-17(16)27-28/h7-8,11-13,15,22H,3-6,9-10,14H2,1-2H3,(H,24,25)(H,26,29)
• InChIKey: ZVYDJVUQKAUSES-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?

The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide (CID 91823107) is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide.

What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?

The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide is CCC(C)C(NC(=O)Cn1nc2c(cc1=O)CCCCC2)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?

The InChIKey is ZVYDJVUQKAUSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-3-15(2)22(23-24-18-11-7-8-12-19(18)25-23)26-20(29)14-28-21(30)13-16-9-5-4-6-10-17(16)27-28/h7-8,11-13,15,22H,3-6,9-10,14H2,1-2H3,(H,24,25)(H,26,29).

What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide?

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide has a molecular weight of 407.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide is sourced from PubChem (CID 91823107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).