2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C25H38N6O — CID 168903871

About 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 168903871) has the molecular formula C25H38N6O and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 168903871
• Molecular Formula: C25H38N6O
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.31
• IUPAC Name: 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: CCC(CCNC)C(C)(C)N1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2
• InChI: InChI=1S/C25H38N6O/c1-5-17(12-13-27-4)25(2,3)31-18-10-11-19(31)16-30(15-18)22-14-21(28-29-24(22)26)20-8-6-7-9-23(20)32/h6-9,14,17-19,27,32H,5,10-13,15-16H2,1-4H3,(H2,26,29)
• InChIKey: KHNQMUHULMVMFW-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 168903871) is 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is CCC(CCNC)C(C)(C)N1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2.

What is the InChIKey of 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The InChIKey is KHNQMUHULMVMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O/c1-5-17(12-13-27-4)25(2,3)31-18-10-11-19(31)16-30(15-18)22-14-21(28-29-24(22)26)20-8-6-7-9-23(20)32/h6-9,14,17-19,27,32H,5,10-13,15-16H2,1-4H3,(H2,26,29).

What are the key properties of 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 438.62 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 168903871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).