N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide

C27H39N7O — CID 134516018

About N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide

N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide (PubChem CID 134516018) has the molecular formula C27H39N7O and a molecular weight of 477.66 g/mol. Its IUPAC name is N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
• PubChem CID: 134516018
• Molecular Formula: C27H39N7O
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.32
• IUPAC Name: N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
• SMILES: Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCCCCN(C)C)CC4)nnc(C)c3c2C)cc1
• InChI: InChI=1S/C27H39N7O/c1-19-9-11-23(12-10-19)34-21(3)24-20(2)29-30-26(25(24)31-34)33-17-13-22(14-18-33)27(35)28-15-7-6-8-16-32(4)5/h9-12,22H,6-8,13-18H2,1-5H3,(H,28,35)
• InChIKey: KMYQTOMBMONXGK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide?

The IUPAC name of N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide (CID 134516018) is N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide is Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCCCCN(C)C)CC4)nnc(C)c3c2C)cc1.

What is the InChIKey of N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide?

The InChIKey is KMYQTOMBMONXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O/c1-19-9-11-23(12-10-19)34-21(3)24-20(2)29-30-26(25(24)31-34)33-17-13-22(14-18-33)27(35)28-15-7-6-8-16-32(4)5/h9-12,22H,6-8,13-18H2,1-5H3,(H,28,35).

What are the key properties of N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide?

N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide has a molecular weight of 477.66 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide is sourced from PubChem (CID 134516018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).