2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C25H31N5O — CID 126938097

About 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126938097) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
• PubChem CID: 126938097
• Molecular Formula: C25H31N5O
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.25
• IUPAC Name: 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
• SMILES: Cc1cc(NCC2CCCCN2CCn2nc3c(cc2=O)CCC3)c2ccccc2n1
• InChI: InChI=1S/C25H31N5O/c1-18-15-24(21-9-2-3-10-23(21)27-18)26-17-20-8-4-5-12-29(20)13-14-30-25(31)16-19-7-6-11-22(19)28-30/h2-3,9-10,15-16,20H,4-8,11-14,17H2,1H3,(H,26,27)
• InChIKey: XJWUDFBVZAUHBV-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The IUPAC name of 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126938097) is 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The canonical SMILES for 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is Cc1cc(NCC2CCCCN2CCn2nc3c(cc2=O)CCC3)c2ccccc2n1.

What is the InChIKey of 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The InChIKey is XJWUDFBVZAUHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-18-15-24(21-9-2-3-10-23(21)27-18)26-17-20-8-4-5-12-29(20)13-14-30-25(31)16-19-7-6-11-22(19)28-30/h2-3,9-10,15-16,20H,4-8,11-14,17H2,1H3,(H,26,27).

What are the key properties of 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 417.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126938097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).