2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide

C27H34BrN7O — CID 164578458

About 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide

2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide (PubChem CID 164578458) has the molecular formula C27H34BrN7O and a molecular weight of 552.52 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide
• PubChem CID: 164578458
• Molecular Formula: C27H34BrN7O
• Molecular Weight: 552.52 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide
• SMILES: Br.Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(CN2CCNCC2)c1
• InChI: InChI=1S/C27H33N7O.BrH/c28-27-25(15-24(30-31-27)23-6-1-2-7-26(23)35)33-17-21-8-9-22(18-33)34(21)20-5-3-4-19(14-20)16-32-12-10-29-11-13-32;/h1-7,14-15,21-22,29,35H,8-13,16-18H2,(H2,28,31);1H
• InChIKey: QYSAXKNOKLELNO-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide?

The IUPAC name of 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide (CID 164578458) is 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide.

What is the SMILES notation for 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide?

The canonical SMILES for 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide is Br.Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(CN2CCNCC2)c1.

What is the InChIKey of 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide?

The InChIKey is QYSAXKNOKLELNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O.BrH/c28-27-25(15-24(30-31-27)23-6-1-2-7-26(23)35)33-17-21-8-9-22(18-33)34(21)20-5-3-4-19(14-20)16-32-12-10-29-11-13-32;/h1-7,14-15,21-22,29,35H,8-13,16-18H2,(H2,28,31);1H.

What are the key properties of 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide?

2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide has a molecular weight of 552.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide is sourced from PubChem (CID 164578458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).