2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide

C27H36ClN5O2 — CID 92505200

About 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide

2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide (PubChem CID 92505200) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide
• PubChem CID: 92505200
• Molecular Formula: C27H36ClN5O2
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.26
• IUPAC Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide
• SMILES: Cc1c2cnn(CC(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)c(=O)c2c(C)n1Cc1ccccc1Cl
• InChI: InChI=1S/C27H36ClN5O2/c1-18-12-19(2)15-31(14-18)11-7-10-29-25(34)17-33-27(35)26-21(4)32(20(3)23(26)13-30-33)16-22-8-5-6-9-24(22)28/h5-6,8-9,13,18-19H,7,10-12,14-17H2,1-4H3,(H,29,34)/t18-,19-/m1/s1
• InChIKey: KBOWWYCEQKAFJH-RTBURBONSA-N
• XLogP: 4.00
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide?

The IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide (CID 92505200) is 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide.

What is the SMILES notation for 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide?

The canonical SMILES for 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide is Cc1c2cnn(CC(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)c(=O)c2c(C)n1Cc1ccccc1Cl.

What is the InChIKey of 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide?

The InChIKey is KBOWWYCEQKAFJH-RTBURBONSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-18-12-19(2)15-31(14-18)11-7-10-29-25(34)17-33-27(35)26-21(4)32(20(3)23(26)13-30-33)16-22-8-5-6-9-24(22)28/h5-6,8-9,13,18-19H,7,10-12,14-17H2,1-4H3,(H,29,34)/t18-,19-/m1/s1.

What are the key properties of 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide?

2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide has a molecular weight of 498.07 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 92505200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).