[(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate

C40H43N5O2 — CID 56992466

About [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate

[(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate (PubChem CID 56992466) has the molecular formula C40H43N5O2 and a molecular weight of 625.82 g/mol. Its IUPAC name is [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate
• PubChem CID: 56992466
• Molecular Formula: C40H43N5O2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.34
• IUPAC Name: [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate
• SMILES: CCC[C@H](C=Cc1cccc(C(=CCN2CCCC2)c2ccc(C)cc2)n1)OC(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
• InChI: InChI=1S/C40H43N5O2/c1-4-8-35(47-40(46)33-17-13-31(14-18-33)28-45-30(3)42-38-27-41-23-21-39(38)45)20-19-34-9-7-10-37(43-34)36(22-26-44-24-5-6-25-44)32-15-11-29(2)12-16-32/h7,9-23,27,35H,4-6,8,24-26,28H2,1-3H3/t35-/m1/s1
• InChIKey: GZRCIHHCTSYEQL-PGUFJCEWSA-N
• XLogP: 8.06
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate?

The IUPAC name of [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate (CID 56992466) is [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate.

What is the SMILES notation for [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate?

The canonical SMILES for [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate is CCC[C@H](C=Cc1cccc(C(=CCN2CCCC2)c2ccc(C)cc2)n1)OC(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.

What is the InChIKey of [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate?

The InChIKey is GZRCIHHCTSYEQL-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H43N5O2/c1-4-8-35(47-40(46)33-17-13-31(14-18-33)28-45-30(3)42-38-27-41-23-21-39(38)45)20-19-34-9-7-10-37(43-34)36(22-26-44-24-5-6-25-44)32-15-11-29(2)12-16-32/h7,9-23,27,35H,4-6,8,24-26,28H2,1-3H3/t35-/m1/s1.

What are the key properties of [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate?

[(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate has a molecular weight of 625.82 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-1-en-3-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate is sourced from PubChem (CID 56992466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).