2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid

C43H48Cl2N4O6 — CID 146297257

About 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid

2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 146297257) has the molecular formula C43H48Cl2N4O6 and a molecular weight of 787.79 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
• PubChem CID: 146297257
• Molecular Formula: C43H48Cl2N4O6
• Molecular Weight: 787.79 g/mol
• Exact Mass: 786.30
• IUPAC Name: 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5(C(=O)O)CCC4CC5)cc3Cl)c2Cl)ccc1CN[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C43H48Cl2N4O6/c1-53-39-25(22-46-35-11-3-4-12-36(35)50)13-15-34(47-39)32-10-6-9-31(38(32)45)28-7-5-8-30-29(28)14-16-37(30)55-41-33(44)21-26(40(48-41)54-2)23-49-24-43(42(51)52)19-17-27(49)18-20-43/h5-10,13,15,21,27,35-37,46,50H,3-4,11-12,14,16-20,22-24H2,1-2H3,(H,51,52)/t27?,35-,36+,37-,43?/m0/s1
• InChIKey: DRHZVYJCRZCVPA-OODLGXPVSA-N
• XLogP: 8.42
• TPSA: 126.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.79
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The IUPAC name of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid (CID 146297257) is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid.

What is the SMILES notation for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The canonical SMILES for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC5(C(=O)O)CCC4CC5)cc3Cl)c2Cl)ccc1CN[C@H]1CCCC[C@H]1O.

What is the InChIKey of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The InChIKey is DRHZVYJCRZCVPA-OODLGXPVSA-N. The full InChI is InChI=1S/C43H48Cl2N4O6/c1-53-39-25(22-46-35-11-3-4-12-36(35)50)13-15-34(47-39)32-10-6-9-31(38(32)45)28-7-5-8-30-29(28)14-16-37(30)55-41-33(44)21-26(40(48-41)54-2)23-49-24-43(42(51)52)19-17-27(49)18-20-43/h5-10,13,15,21,27,35-37,46,50H,3-4,11-12,14,16-20,22-24H2,1-2H3,(H,51,52)/t27?,35-,36+,37-,43?/m0/s1.

What are the key properties of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 787.79 g/mol, XLogP of 8.42, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1S,2R)-2-hydroxycyclohexyl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 146297257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).