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

C37H39N5O2 — CID 70346175

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

3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]propyl 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate (PubChem CID 70346175) has the molecular formula C37H39N5O2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]propyl 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: 3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]propyl 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate
• PubChem CID: 70346175
• Molecular Formula: C37H39N5O2
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.31
• IUPAC Name: 3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]propyl 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate
• SMILES: Cc1ccc(/C(=C\CN2CCCC2)c2cccc(CCCOC(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)n2)cc1
• InChI: InChI=1S/C37H39N5O2/c1-27-10-14-30(15-11-27)33(19-23-41-21-3-4-22-41)34-9-5-7-32(40-34)8-6-24-44-37(43)31-16-12-29(13-17-31)26-42-28(2)39-35-25-38-20-18-36(35)42/h5,7,9-20,25H,3-4,6,8,21-24,26H2,1-2H3/b33-19+
• InChIKey: IYHKUONCSNKLDG-HNSNBQBZSA-N
• XLogP: 6.81
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]propyl 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate (CID 70346175) is 3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]propyl 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate.

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

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

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

The InChIKey is IYHKUONCSNKLDG-HNSNBQBZSA-N. The full InChI is InChI=1S/C37H39N5O2/c1-27-10-14-30(15-11-27)33(19-23-41-21-3-4-22-41)34-9-5-7-32(40-34)8-6-24-44-37(43)31-16-12-29(13-17-31)26-42-28(2)39-35-25-38-20-18-36(35)42/h5,7,9-20,25H,3-4,6,8,21-24,26H2,1-2H3/b33-19+.

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

3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]propyl 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate has a molecular weight of 585.75 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]propyl 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate is sourced from PubChem (CID 70346175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).