1-[4-[(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]piperazin-1-yl]ethanone

C43H46ClFN6O4 — CID 167286611

About 1-[4-[(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]piperazin-1-yl]ethanone

1-[4-[(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]piperazin-1-yl]ethanone (PubChem CID 167286611) has the molecular formula C43H46ClFN6O4 and a molecular weight of 765.33 g/mol. Its IUPAC name is 1-[4-[(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]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(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]piperazin-1-yl]ethanone
• PubChem CID: 167286611
• Molecular Formula: C43H46ClFN6O4
• Molecular Weight: 765.33 g/mol
• Exact Mass: 764.33
• IUPAC Name: 1-[4-[(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]piperazin-1-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](N1CCN(C(C)=O)CC1)CC2
• InChI: InChI=1S/C43H46ClFN6O4/c1-25(52)48-15-17-49(18-16-48)35-13-11-28-20-34(47-41(54-3)37(28)35)32-10-6-8-30(40(32)45)29-7-5-9-31(39(29)44)33-19-27-12-14-36(38(27)42(46-33)55-4)51-23-43(24-51)21-50(22-43)26(2)53/h5-10,19-20,35-36H,11-18,21-24H2,1-4H3/t35-,36+/m1/s1
• InChIKey: UCQMAMZJKGTQGQ-XDSPJLLDSA-N
• XLogP: 6.59
• TPSA: 91.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.33
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(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]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[(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]piperazin-1-yl]ethanone (CID 167286611) is 1-[4-[(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]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(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]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(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]piperazin-1-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](N1CCN(C(C)=O)CC1)CC2.

What is the InChIKey of 1-[4-[(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]piperazin-1-yl]ethanone?

The InChIKey is UCQMAMZJKGTQGQ-XDSPJLLDSA-N. The full InChI is InChI=1S/C43H46ClFN6O4/c1-25(52)48-15-17-49(18-16-48)35-13-11-28-20-34(47-41(54-3)37(28)35)32-10-6-8-30(40(32)45)29-7-5-9-31(39(29)44)33-19-27-12-14-36(38(27)42(46-33)55-4)51-23-43(24-51)21-50(22-43)26(2)53/h5-10,19-20,35-36H,11-18,21-24H2,1-4H3/t35-,36+/m1/s1.

What are the key properties of 1-[4-[(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]piperazin-1-yl]ethanone?

1-[4-[(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]piperazin-1-yl]ethanone has a molecular weight of 765.33 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-[4-[(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]piperazin-1-yl]ethanone is sourced from PubChem (CID 167286611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).