1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one

C33H34N4O4 — CID 158187566

About 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one

1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one (PubChem CID 158187566) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one
• PubChem CID: 158187566
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one
• SMILES: COc1cccc(CC(=O)Cc2ccc([C@@H]3CC[C@@H](c4ccc(CC(=O)Cc5cccc(OC)c5)nn4)C3)nn2)c1
• InChI: InChI=1S/C33H34N4O4/c1-40-30-7-3-5-22(17-30)15-28(38)20-26-11-13-32(36-34-26)24-9-10-25(19-24)33-14-12-27(35-37-33)21-29(39)16-23-6-4-8-31(18-23)41-2/h3-8,11-14,17-18,24-25H,9-10,15-16,19-21H2,1-2H3/t24-,25-/m1/s1
• InChIKey: FZIHJECOXXBHAW-JWQCQUIFSA-N
• XLogP: 5.04
• TPSA: 104.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one?

The IUPAC name of 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one (CID 158187566) is 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one.

What is the SMILES notation for 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one?

The canonical SMILES for 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one is COc1cccc(CC(=O)Cc2ccc([C@@H]3CC[C@@H](c4ccc(CC(=O)Cc5cccc(OC)c5)nn4)C3)nn2)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one?

The InChIKey is FZIHJECOXXBHAW-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-40-30-7-3-5-22(17-30)15-28(38)20-26-11-13-32(36-34-26)24-9-10-25(19-24)33-14-12-27(35-37-33)21-29(39)16-23-6-4-8-31(18-23)41-2/h3-8,11-14,17-18,24-25H,9-10,15-16,19-21H2,1-2H3/t24-,25-/m1/s1.

What are the key properties of 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one?

1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one has a molecular weight of 550.66 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-3-[6-[(1R,3R)-3-[6-[3-(3-methoxyphenyl)-2-oxopropyl]pyridazin-3-yl]cyclopentyl]pyridazin-3-yl]propan-2-one is sourced from PubChem (CID 158187566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).