1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one

C29H39N7O4 — CID 122336973

About 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one

1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 122336973) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 122336973
• Molecular Formula: C29H39N7O4
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.31
• IUPAC Name: 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: COc1ccc(N2CC(C(=O)N3CCN(c4ccc(N5CCN(CC6CCCO6)CC5)nn4)CC3)CC2=O)cc1
• InChI: InChI=1S/C29H39N7O4/c1-39-24-6-4-23(5-7-24)36-20-22(19-28(36)37)29(38)35-16-14-34(15-17-35)27-9-8-26(30-31-27)33-12-10-32(11-13-33)21-25-3-2-18-40-25/h4-9,22,25H,2-3,10-21H2,1H3
• InChIKey: LANUSHYOBWMONY-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 94.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 122336973) is 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(N2CC(C(=O)N3CCN(c4ccc(N5CCN(CC6CCCO6)CC5)nn4)CC3)CC2=O)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is LANUSHYOBWMONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4/c1-39-24-6-4-23(5-7-24)36-20-22(19-28(36)37)29(38)35-16-14-34(15-17-35)27-9-8-26(30-31-27)33-12-10-32(11-13-33)21-25-3-2-18-40-25/h4-9,22,25H,2-3,10-21H2,1H3.

What are the key properties of 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 549.68 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-4-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 122336973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).