[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone

C30H38N6O2 — CID 161031497

About [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone

[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone (PubChem CID 161031497) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone
• PubChem CID: 161031497
• Molecular Formula: C30H38N6O2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.31
• IUPAC Name: [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)c(C)c1CC1CCN(c2cccnn2)CC1
• InChI: InChI=1S/C30H38N6O2/c1-21-17-22(2)29(30(38)35-15-16-36(25(19-35)20-37)27-7-4-5-11-31-27)23(3)26(21)18-24-9-13-34(14-10-24)28-8-6-12-32-33-28/h4-8,11-12,17,24-25,37H,9-10,13-16,18-20H2,1-3H3/t25-/m0/s1
• InChIKey: TZRIKTKAYSVEBP-VWLOTQADSA-N
• XLogP: 3.58
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone?

The IUPAC name of [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone (CID 161031497) is [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone.

What is the SMILES notation for [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone?

The canonical SMILES for [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone is Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)c(C)c1CC1CCN(c2cccnn2)CC1.

What is the InChIKey of [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone?

The InChIKey is TZRIKTKAYSVEBP-VWLOTQADSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-21-17-22(2)29(30(38)35-15-16-36(25(19-35)20-37)27-7-4-5-11-31-27)23(3)26(21)18-24-9-13-34(14-10-24)28-8-6-12-32-33-28/h4-8,11-12,17,24-25,37H,9-10,13-16,18-20H2,1-3H3/t25-/m0/s1.

What are the key properties of [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone?

[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone has a molecular weight of 514.67 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone is sourced from PubChem (CID 161031497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).