2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide

C30H38N4O4 — CID 174461773

About 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide

2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide (PubChem CID 174461773) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide
• PubChem CID: 174461773
• Molecular Formula: C30H38N4O4
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.29
• IUPAC Name: 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide
• SMILES: COc1ccc(C2=NN(Cc3ccc(N4CCCCC4CC(N)=O)cc3)C(=O)CC2)cc1OC1CCCC1
• InChI: InChI=1S/C30H38N4O4/c1-37-27-15-11-22(18-28(27)38-25-7-2-3-8-25)26-14-16-30(36)34(32-26)20-21-9-12-23(13-10-21)33-17-5-4-6-24(33)19-29(31)35/h9-13,15,18,24-25H,2-8,14,16-17,19-20H2,1H3,(H2,31,35)
• InChIKey: WBIUGFGXYMCQRA-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 97.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide?

The IUPAC name of 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide (CID 174461773) is 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide.

What is the SMILES notation for 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide?

The canonical SMILES for 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide is COc1ccc(C2=NN(Cc3ccc(N4CCCCC4CC(N)=O)cc3)C(=O)CC2)cc1OC1CCCC1.

What is the InChIKey of 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide?

The InChIKey is WBIUGFGXYMCQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-37-27-15-11-22(18-28(27)38-25-7-2-3-8-25)26-14-16-30(36)34(32-26)20-21-9-12-23(13-10-21)33-17-5-4-6-24(33)19-29(31)35/h9-13,15,18,24-25H,2-8,14,16-17,19-20H2,1H3,(H2,31,35).

What are the key properties of 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide?

2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide has a molecular weight of 518.66 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide is sourced from PubChem (CID 174461773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).