2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide

C36H42N6O4 — CID 129136039

About 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide

2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide (PubChem CID 129136039) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
• PubChem CID: 129136039
• Molecular Formula: C36H42N6O4
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.33
• IUPAC Name: 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
• SMILES: CC(C)Oc1cccc(CC(=O)Nc2ccc([C@H]3CCC[C@H](c4ccc(NC(=O)Cc5cccc(OC(C)C)c5)nn4)C3)nn2)c1
• InChI: InChI=1S/C36H42N6O4/c1-23(2)45-29-12-5-8-25(18-29)20-35(43)37-33-16-14-31(39-41-33)27-10-7-11-28(22-27)32-15-17-34(42-40-32)38-36(44)21-26-9-6-13-30(19-26)46-24(3)4/h5-6,8-9,12-19,23-24,27-28H,7,10-11,20-22H2,1-4H3,(H,37,41,43)(H,38,42,44)/t27-,28-/m0/s1
• InChIKey: RMRIILYWMXIXCU-NSOVKSMOSA-N
• XLogP: 6.64
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

The IUPAC name of 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide (CID 129136039) is 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide.

What is the SMILES notation for 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

The canonical SMILES for 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide is CC(C)Oc1cccc(CC(=O)Nc2ccc([C@H]3CCC[C@H](c4ccc(NC(=O)Cc5cccc(OC(C)C)c5)nn4)C3)nn2)c1.

What is the InChIKey of 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

The InChIKey is RMRIILYWMXIXCU-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-23(2)45-29-12-5-8-25(18-29)20-35(43)37-33-16-14-31(39-41-33)27-10-7-11-28(22-27)32-15-17-34(42-40-32)38-36(44)21-26-9-6-13-30(19-26)46-24(3)4/h5-6,8-9,12-19,23-24,27-28H,7,10-11,20-22H2,1-4H3,(H,37,41,43)(H,38,42,44)/t27-,28-/m0/s1.

What are the key properties of 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide has a molecular weight of 622.77 g/mol, XLogP of 6.64, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-propan-2-yloxyphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 129136039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).