1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C44H46ClFN6O4 — CID 166561794

About 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 166561794) has the molecular formula C44H46ClFN6O4 and a molecular weight of 777.34 g/mol. Its IUPAC name is 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
• PubChem CID: 166561794
• Molecular Formula: C44H46ClFN6O4
• Molecular Weight: 777.34 g/mol
• Exact Mass: 776.33
• IUPAC Name: 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC6(CN(C(C)=O)C6)C4)CC5)c3Cl)c2F)cc2c1[C@H](N1CC3(CN(C(C)=O)C3)C1)CC2
• InChI: InChI=1S/C44H46ClFN6O4/c1-25(53)49-17-43(18-49)21-51(22-43)35-13-11-27-15-33(47-41(55-3)37(27)35)31-9-5-7-29(39(31)45)30-8-6-10-32(40(30)46)34-16-28-12-14-36(38(28)42(48-34)56-4)52-23-44(24-52)19-50(20-44)26(2)54/h5-10,15-16,35-36H,11-14,17-24H2,1-4H3/t35-,36+/m0/s1
• InChIKey: UORREZSUZKNJJB-MPQUPPDSSA-N
• XLogP: 6.59
• TPSA: 91.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.34
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

The IUPAC name of 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 166561794) is 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

What is the SMILES notation for 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

The canonical SMILES for 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC6(CN(C(C)=O)C6)C4)CC5)c3Cl)c2F)cc2c1[C@H](N1CC3(CN(C(C)=O)C3)C1)CC2.

What is the InChIKey of 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

The InChIKey is UORREZSUZKNJJB-MPQUPPDSSA-N. The full InChI is InChI=1S/C44H46ClFN6O4/c1-25(53)49-17-43(18-49)21-51(22-43)35-13-11-27-15-33(47-41(55-3)37(27)35)31-9-5-7-29(39(31)45)30-8-6-10-32(40(30)46)34-16-28-12-14-36(38(28)42(48-34)56-4)52-23-44(24-52)19-50(20-44)26(2)54/h5-10,15-16,35-36H,11-14,17-24H2,1-4H3/t35-,36+/m0/s1.

What are the key properties of 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?

1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 777.34 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(7R)-3-[3-[3-[(7S)-7-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 166561794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).