[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone

C30H39N7O2 — CID 59191591

About [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone

[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 59191591) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
• PubChem CID: 59191591
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
• SMILES: Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)N4CCC(CCO)CC4)cn3)[C@H](C)C2)c1C
• InChI: InChI=1S/C30H39N7O2/c1-21-20-36(29-23(3)22(2)26(33-34-29)17-25-7-5-4-6-8-25)14-15-37(21)28-19-31-27(18-32-28)30(39)35-12-9-24(10-13-35)11-16-38/h4-8,18-19,21,24,38H,9-17,20H2,1-3H3/t21-/m1/s1
• InChIKey: KIXNSOUENSBRIS-OAQYLSRUSA-N
• XLogP: 3.42
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone?

The IUPAC name of [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone (CID 59191591) is [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone.

What is the SMILES notation for [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone?

The canonical SMILES for [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone is Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)N4CCC(CCO)CC4)cn3)[C@H](C)C2)c1C.

What is the InChIKey of [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone?

The InChIKey is KIXNSOUENSBRIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-21-20-36(29-23(3)22(2)26(33-34-29)17-25-7-5-4-6-8-25)14-15-37(21)28-19-31-27(18-32-28)30(39)35-12-9-24(10-13-35)11-16-38/h4-8,18-19,21,24,38H,9-17,20H2,1-3H3/t21-/m1/s1.

What are the key properties of [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone?

[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 529.69 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 59191591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).