benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate

C32H40N6O3 — CID 176639362

About benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate

benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate (PubChem CID 176639362) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate
• PubChem CID: 176639362
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C1CCN(C(=O)OCc2ccccc2)CC1)N1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2
• InChI: InChI=1S/C32H40N6O3/c1-32(2,23-14-16-36(17-15-23)31(40)41-21-22-8-4-3-5-9-22)38-24-12-13-25(38)20-37(19-24)28-18-27(34-35-30(28)33)26-10-6-7-11-29(26)39/h3-11,18,23-25,39H,12-17,19-21H2,1-2H3,(H2,33,35)
• InChIKey: PDJQKOQHNVGZLJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate (CID 176639362) is benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate is CC(C)(C1CCN(C(=O)OCc2ccccc2)CC1)N1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2.

What is the InChIKey of benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate?

The InChIKey is PDJQKOQHNVGZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-32(2,23-14-16-36(17-15-23)31(40)41-21-22-8-4-3-5-9-22)38-24-12-13-25(38)20-37(19-24)28-18-27(34-35-30(28)33)26-10-6-7-11-29(26)39/h3-11,18,23-25,39H,12-17,19-21H2,1-2H3,(H2,33,35).

What are the key properties of benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate?

benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate has a molecular weight of 556.71 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176639362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).