4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid

C41H46ClN3O6 — CID 147067169

About 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid

4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid (PubChem CID 147067169) has the molecular formula C41H46ClN3O6 and a molecular weight of 712.29 g/mol. Its IUPAC name is 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid
• PubChem CID: 147067169
• Molecular Formula: C41H46ClN3O6
• Molecular Weight: 712.29 g/mol
• Exact Mass: 711.31
• IUPAC Name: 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CCC(C)(C)C(=O)O)cc3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)C1
• InChI: InChI=1S/C41H46ClN3O6/c1-24-20-26(18-19-41(2,3)40(47)48)38(49-4)45-37(24)51-35-17-15-30-29(8-6-9-31(30)35)32-10-7-11-33(36(32)42)34-16-13-27(39(44-34)50-5)23-43-22-25-12-14-28(46)21-25/h6-11,13,16,20,25,35,43H,12,14-15,17-19,21-23H2,1-5H3,(H,47,48)/t25-,35+/m1/s1
• InChIKey: BEIJHODLHJUMOQ-FEERPNRMSA-N
• XLogP: 8.36
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.29
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid?

The IUPAC name of 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid (CID 147067169) is 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CCC(C)(C)C(=O)O)cc3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)C1.

What is the InChIKey of 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid?

The InChIKey is BEIJHODLHJUMOQ-FEERPNRMSA-N. The full InChI is InChI=1S/C41H46ClN3O6/c1-24-20-26(18-19-41(2,3)40(47)48)38(49-4)45-37(24)51-35-17-15-30-29(8-6-9-31(30)35)32-10-7-11-33(36(32)42)34-16-13-27(39(44-34)50-5)23-43-22-25-12-14-28(46)21-25/h6-11,13,16,20,25,35,43H,12,14-15,17-19,21-23H2,1-5H3,(H,47,48)/t25-,35+/m1/s1.

What are the key properties of 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid?

4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid has a molecular weight of 712.29 g/mol, XLogP of 8.36, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 147067169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).