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

C37H37N5O2 — CID 70345413

IUPAC[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/COC(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)n2)cc1
InChIInChI=1S/C37H37N5O2/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/h5-20,25H,3-4,21-24,26H2,1-2H3/b8-6+,33-19+
InChIKeyJTHAKUCBRUSBEI-ZDBVOQBCSA-N
MW583.74 g/mol
LogP6.89
Rot. Bonds10

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

[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate (PubChem CID 70345413) has the molecular formula C37H37N5O2 and a molecular weight of 583.74 g/mol. Its IUPAC name is [(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate
PubChem CID70345413
Molecular FormulaC37H37N5O2
Molecular Weight583.74 g/mol
Exact Mass583.29
IUPAC Name[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/COC(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)n2)cc1
InChIInChI=1S/C37H37N5O2/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/h5-20,25H,3-4,21-24,26H2,1-2H3/b8-6+,33-19+
InChIKeyJTHAKUCBRUSBEI-ZDBVOQBCSA-N
XLogP6.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate?
The IUPAC name of [(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate (CID 70345413) is [(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate.
What is the SMILES notation for [(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate?
The canonical SMILES for [(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate is Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/COC(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)n2)cc1.
What is the InChIKey of [(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate?
The InChIKey is JTHAKUCBRUSBEI-ZDBVOQBCSA-N. The full InChI is InChI=1S/C37H37N5O2/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/h5-20,25H,3-4,21-24,26H2,1-2H3/b8-6+,33-19+.
What are the key properties of [(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate?
[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate has a molecular weight of 583.74 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl] 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoate is sourced from PubChem (CID 70345413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).