2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine

C27H33N3O — CID 44543307

IUPAC2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine
SMILESC=CCO[C@H]1CN(Cc2ccccc2)C[C@H]1Cc1cc(C)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C27H33N3O/c1-5-13-31-26-19-29(17-23-9-7-6-8-10-23)18-24(26)16-25-14-20(2)15-27(28-25)30-21(3)11-12-22(30)4/h5-12,14-15,24,26H,1,13,16-19H2,2-4H3/t24-,26+/m1/s1
InChIKeyVYCSLWXAFNGLKG-RSXGOPAZSA-N
MW415.58 g/mol
LogP5.04
Rot. Bonds8

About 2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine

2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine (PubChem CID 44543307) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine.

Molecular Properties

Compound Name2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine
PubChem CID44543307
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine
SMILESC=CCO[C@H]1CN(Cc2ccccc2)C[C@H]1Cc1cc(C)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C27H33N3O/c1-5-13-31-26-19-29(17-23-9-7-6-8-10-23)18-24(26)16-25-14-20(2)15-27(28-25)30-21(3)11-12-22(30)4/h5-12,14-15,24,26H,1,13,16-19H2,2-4H3/t24-,26+/m1/s1
InChIKeyVYCSLWXAFNGLKG-RSXGOPAZSA-N
XLogP5.04
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine?
The IUPAC name of 2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine (CID 44543307) is 2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine.
What is the SMILES notation for 2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine?
The canonical SMILES for 2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine is C=CCO[C@H]1CN(Cc2ccccc2)C[C@H]1Cc1cc(C)cc(-n2c(C)ccc2C)n1.
What is the InChIKey of 2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine?
The InChIKey is VYCSLWXAFNGLKG-RSXGOPAZSA-N. The full InChI is InChI=1S/C27H33N3O/c1-5-13-31-26-19-29(17-23-9-7-6-8-10-23)18-24(26)16-25-14-20(2)15-27(28-25)30-21(3)11-12-22(30)4/h5-12,14-15,24,26H,1,13,16-19H2,2-4H3/t24-,26+/m1/s1.
What are the key properties of 2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine?
2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine has a molecular weight of 415.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-1-benzyl-4-prop-2-enoxypyrrolidin-3-yl]methyl]-6-(2,5-dimethylpyrrol-1-yl)-4-methylpyridine is sourced from PubChem (CID 44543307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).