(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C28H31ClFN3O — CID 167156852

About (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 167156852) has the molecular formula C28H31ClFN3O and a molecular weight of 480.03 g/mol. Its IUPAC name is (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

• Compound Name: (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
• PubChem CID: 167156852
• Molecular Formula: C28H31ClFN3O
• Molecular Weight: 480.03 g/mol
• Exact Mass: 479.21
• IUPAC Name: (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
• SMILES: Fc1ccc(Cl)c(-c2ccc(OCC3C[C@@H]4CN(CC56CC7CC8CC(C5)C876)C[C@@H]4C3)nn2)c1
• InChI: InChI=1S/C28H31ClFN3O/c29-24-2-1-22(30)9-23(24)25-3-4-26(32-31-25)34-14-16-5-17-12-33(13-18(17)6-16)15-27-10-20-7-19-8-21(11-27)28(19,20)27/h1-4,9,16-21H,5-8,10-15H2/t16?,17-,18+,19?,20?,21?,27?,28?
• InChIKey: NFACADVUJAXTSW-VHTRPOBUSA-N
• XLogP: 5.71
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.03
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

The IUPAC name of (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 167156852) is (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

What is the SMILES notation for (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

The canonical SMILES for (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Fc1ccc(Cl)c(-c2ccc(OCC3C[C@@H]4CN(CC56CC7CC8CC(C5)C876)C[C@@H]4C3)nn2)c1.

What is the InChIKey of (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

The InChIKey is NFACADVUJAXTSW-VHTRPOBUSA-N. The full InChI is InChI=1S/C28H31ClFN3O/c29-24-2-1-22(30)9-23(24)25-3-4-26(32-31-25)34-14-16-5-17-12-33(13-18(17)6-16)15-27-10-20-7-19-8-21(11-27)28(19,20)27/h1-4,9,16-21H,5-8,10-15H2/t16?,17-,18+,19?,20?,21?,27?,28?.

What are the key properties of (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 480.03 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]oxymethyl]-2-(1-tetracyclo[3.3.1.03,9.07,9]nonanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 167156852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).