7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine

C22H24ClN3O2 — CID 170038093

About 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine

7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine (PubChem CID 170038093) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine.

Molecular Properties

• Compound Name: 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine
• PubChem CID: 170038093
• Molecular Formula: C22H24ClN3O2
• Molecular Weight: 397.91 g/mol
• Exact Mass: 397.16
• IUPAC Name: 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine
• SMILES: COCOc1cc(Cl)ccc1-c1cc2ccn(C3CC4CC[C@@H](C4)C3)c2nn1
• InChI: InChI=1S/C22H24ClN3O2/c1-27-13-28-21-12-17(23)4-5-19(21)20-11-16-6-7-26(22(16)25-24-20)18-9-14-2-3-15(8-14)10-18/h4-7,11-12,14-15,18H,2-3,8-10,13H2,1H3/t14-,15?,18?/m0/s1
• InChIKey: FXCZRSIKGUDQFX-SYJJWHGVSA-N
• XLogP: 5.49
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.91
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine?

The IUPAC name of 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine (CID 170038093) is 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine.

What is the SMILES notation for 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine?

The canonical SMILES for 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine is COCOc1cc(Cl)ccc1-c1cc2ccn(C3CC4CC[C@@H](C4)C3)c2nn1.

What is the InChIKey of 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine?

The InChIKey is FXCZRSIKGUDQFX-SYJJWHGVSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-27-13-28-21-12-17(23)4-5-19(21)20-11-16-6-7-26(22(16)25-24-20)18-9-14-2-3-15(8-14)10-18/h4-7,11-12,14-15,18H,2-3,8-10,13H2,1H3/t14-,15?,18?/m0/s1.

What are the key properties of 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine?

7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine has a molecular weight of 397.91 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5S)-3-bicyclo[3.2.1]octanyl]-3-[4-chloro-2-(methoxymethoxy)phenyl]pyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 170038093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).