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

C38H39N5O2 — CID 70345553

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

[(E,2R)-4-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]but-3-en-2-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate (PubChem CID 70345553) has the molecular formula C38H39N5O2 and a molecular weight of 597.76 g/mol. Its IUPAC name is [(E,2R)-4-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]but-3-en-2-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: [(E,2R)-4-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]but-3-en-2-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate
• PubChem CID: 70345553
• Molecular Formula: C38H39N5O2
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.31
• IUPAC Name: [(E,2R)-4-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]but-3-en-2-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate
• SMILES: Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/[C@@H](C)OC(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)n2)cc1
• InChI: InChI=1S/C38H39N5O2/c1-27-9-14-31(15-10-27)34(20-24-42-22-4-5-23-42)35-8-6-7-33(41-35)18-11-28(2)45-38(44)32-16-12-30(13-17-32)26-43-29(3)40-36-25-39-21-19-37(36)43/h6-21,25,28H,4-5,22-24,26H2,1-3H3/b18-11+,34-20+/t28-/m1/s1
• InChIKey: NCVAFDGQDQZVFN-FOINYBSPSA-N
• XLogP: 7.28
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(E,2R)-4-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]but-3-en-2-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate (CID 70345553) is [(E,2R)-4-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]but-3-en-2-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate.

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

The canonical SMILES for [(E,2R)-4-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]but-3-en-2-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate is Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/[C@@H](C)OC(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)n2)cc1.

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

The InChIKey is NCVAFDGQDQZVFN-FOINYBSPSA-N. The full InChI is InChI=1S/C38H39N5O2/c1-27-9-14-31(15-10-27)34(20-24-42-22-4-5-23-42)35-8-6-7-33(41-35)18-11-28(2)45-38(44)32-16-12-30(13-17-32)26-43-29(3)40-36-25-39-21-19-37(36)43/h6-21,25,28H,4-5,22-24,26H2,1-3H3/b18-11+,34-20+/t28-/m1/s1.

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

[(E,2R)-4-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]but-3-en-2-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate has a molecular weight of 597.76 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2R)-4-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]but-3-en-2-yl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate is sourced from PubChem (CID 70345553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).