2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C44H47Cl2N3O6 — CID 159738020

About 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 159738020) has the molecular formula C44H47Cl2N3O6 and a molecular weight of 784.78 g/mol. Its IUPAC name is 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 159738020
• Molecular Formula: C44H47Cl2N3O6
• Molecular Weight: 784.78 g/mol
• Exact Mass: 783.28
• IUPAC Name: 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CCC4(C(=O)O)CC5CCC4C5)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)C1
• InChI: InChI=1S/C44H47Cl2N3O6/c1-53-40-27(17-18-44(43(51)52)22-25-9-12-29(44)19-25)21-36(45)42(49-40)55-38-16-14-32-31(5-3-6-33(32)38)34-7-4-8-35(39(34)46)37-15-11-28(41(48-37)54-2)24-47-23-26-10-13-30(50)20-26/h3-8,11,15,21,25-26,29,38,47H,9-10,12-14,16-20,22-24H2,1-2H3,(H,51,52)/t25?,26-,29?,38+,44?/m1/s1
• InChIKey: NCBULJXCNURXPO-ARACSYOLSA-N
• XLogP: 9.48
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.78
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 159738020) is 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CCC4(C(=O)O)CC5CCC4C5)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)C1.

What is the InChIKey of 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is NCBULJXCNURXPO-ARACSYOLSA-N. The full InChI is InChI=1S/C44H47Cl2N3O6/c1-53-40-27(17-18-44(43(51)52)22-25-9-12-29(44)19-25)21-36(45)42(49-40)55-38-16-14-32-31(5-3-6-33(32)38)34-7-4-8-35(39(34)46)37-15-11-28(41(48-37)54-2)24-47-23-26-10-13-30(50)20-26/h3-8,11,15,21,25-26,29,38,47H,9-10,12-14,16-20,22-24H2,1-2H3,(H,51,52)/t25?,26-,29?,38+,44?/m1/s1.

What are the key properties of 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 784.78 g/mol, XLogP of 9.48, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-chloro-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-3-pyridinyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 159738020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).