3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid

C41H44Cl2N4O6 — CID 157149005

About 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 157149005) has the molecular formula C41H44Cl2N4O6 and a molecular weight of 759.73 g/mol. Its IUPAC name is 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 157149005
• Molecular Formula: C41H44Cl2N4O6
• Molecular Weight: 759.73 g/mol
• Exact Mass: 758.26
• IUPAC Name: 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC56CC(C(=O)O)(C5)C6)cc4Cl)c3C)c2C)c(Cl)cc1CNC12CC(C1)C2
• InChI: InChI=1S/C41H44Cl2N4O6/c1-23-26(18-52-36-32(42)11-28(34(46-36)50-3)16-44-40-13-25(14-40)15-40)7-5-9-30(23)31-10-6-8-27(24(31)2)19-53-37-33(43)12-29(35(47-37)51-4)17-45-41-20-39(21-41,22-41)38(48)49/h5-12,25,44-45H,13-22H2,1-4H3,(H,48,49)
• InChIKey: OHVQFQTXGBEBNQ-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 124.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.73
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 157149005) is 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC56CC(C(=O)O)(C5)C6)cc4Cl)c3C)c2C)c(Cl)cc1CNC12CC(C1)C2.

What is the InChIKey of 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is OHVQFQTXGBEBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44Cl2N4O6/c1-23-26(18-52-36-32(42)11-28(34(46-36)50-3)16-44-40-13-25(14-40)15-40)7-5-9-30(23)31-10-6-8-27(24(31)2)19-53-37-33(43)12-29(35(47-37)51-4)17-45-41-20-39(21-41,22-41)38(48)49/h5-12,25,44-45H,13-22H2,1-4H3,(H,48,49).

What are the key properties of 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 759.73 g/mol, XLogP of 7.98, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[3-[3-[[5-[(1-bicyclo[1.1.1]pentanylamino)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 157149005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).