7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide

C38H50N6O6 — CID 167291675

About 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide

7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide (PubChem CID 167291675) has the molecular formula C38H50N6O6 and a molecular weight of 686.85 g/mol. Its IUPAC name is 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide.

Molecular Properties

• Compound Name: 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide
• PubChem CID: 167291675
• Molecular Formula: C38H50N6O6
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.38
• IUPAC Name: 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide
• SMILES: CC(C)(C)[C@H](NC(=O)CCCCCC(=O)N1CC(Oc2cc(-c3ccccc3O)nnc2N)CC(c2ccccc2)C1)C(=O)N1CC[C@@H](O)C1
• InChI: InChI=1S/C38H50N6O6/c1-38(2,3)35(37(49)43-19-18-27(45)23-43)40-33(47)16-8-5-9-17-34(48)44-22-26(25-12-6-4-7-13-25)20-28(24-44)50-32-21-30(41-42-36(32)39)29-14-10-11-15-31(29)46/h4,6-7,10-15,21,26-28,35,45-46H,5,8-9,16-20,22-24H2,1-3H3,(H2,39,42)(H,40,47)/t26?,27-,28?,35-/m1/s1
• InChIKey: ZBBPWKPHQMLZKB-IQFQLWFDSA-N
• XLogP: 4.27
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide?

The IUPAC name of 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide (CID 167291675) is 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide.

What is the SMILES notation for 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide?

The canonical SMILES for 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide is CC(C)(C)[C@H](NC(=O)CCCCCC(=O)N1CC(Oc2cc(-c3ccccc3O)nnc2N)CC(c2ccccc2)C1)C(=O)N1CC[C@@H](O)C1.

What is the InChIKey of 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide?

The InChIKey is ZBBPWKPHQMLZKB-IQFQLWFDSA-N. The full InChI is InChI=1S/C38H50N6O6/c1-38(2,3)35(37(49)43-19-18-27(45)23-43)40-33(47)16-8-5-9-17-34(48)44-22-26(25-12-6-4-7-13-25)20-28(24-44)50-32-21-30(41-42-36(32)39)29-14-10-11-15-31(29)46/h4,6-7,10-15,21,26-28,35,45-46H,5,8-9,16-20,22-24H2,1-3H3,(H2,39,42)(H,40,47)/t26?,27-,28?,35-/m1/s1.

What are the key properties of 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide?

7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide has a molecular weight of 686.85 g/mol, XLogP of 4.27, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxy-5-phenylpiperidin-1-yl]-N-[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-oxoheptanamide is sourced from PubChem (CID 167291675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).