2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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

C42H46Cl2N4O6 — CID 146297451

About 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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 146297451) has the molecular formula C42H46Cl2N4O6 and a molecular weight of 773.76 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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: 146297451
• Molecular Formula: C42H46Cl2N4O6
• Molecular Weight: 773.76 g/mol
• Exact Mass: 772.28
• IUPAC Name: 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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(O[C@H]2CCc3c(-c4cccc(-c5cc(C)c(CN6CC(C)(O)C6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC2(C(=O)O)CCC1CC2
• InChI: InChI=1S/C42H46Cl2N4O6/c1-24-17-34(45-38(53-4)32(24)20-47-21-41(2,51)22-47)31-10-6-9-30(36(31)44)27-7-5-8-29-28(27)11-12-35(29)54-39-33(43)18-25(37(46-39)52-3)19-48-23-42(40(49)50)15-13-26(48)14-16-42/h5-10,17-18,26,35,51H,11-16,19-23H2,1-4H3,(H,49,50)/t26?,35-,42?/m0/s1
• InChIKey: NUSUWMLCDQUPLX-CATYCISJSA-N
• XLogP: 7.91
• TPSA: 117.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.76
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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 146297451) is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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(O[C@H]2CCc3c(-c4cccc(-c5cc(C)c(CN6CC(C)(O)C6)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CN1CC2(C(=O)O)CCC1CC2.

What is the InChIKey of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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 NUSUWMLCDQUPLX-CATYCISJSA-N. The full InChI is InChI=1S/C42H46Cl2N4O6/c1-24-17-34(45-38(53-4)32(24)20-47-21-41(2,51)22-47)31-10-6-9-30(36(31)44)27-7-5-8-29-28(27)11-12-35(29)54-39-33(43)18-25(37(46-39)52-3)19-48-23-42(40(49)50)15-13-26(48)14-16-42/h5-10,17-18,26,35,51H,11-16,19-23H2,1-4H3,(H,49,50)/t26?,35-,42?/m0/s1.

What are the key properties of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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 773.76 g/mol, XLogP of 7.91, 11 rotatable bonds, 2 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-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-4-methyl-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 146297451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).