[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone

C26H34N2O2 — CID 101340899

IUPAC[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone
SMILESC[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C(=O)C3CCCN3)cc2)cc1
InChIInChI=1S/C26H34N2O2/c1-19-6-7-20(2)28(19)17-4-18-30-24-14-12-22(13-15-24)21-8-10-23(11-9-21)26(29)25-5-3-16-27-25/h8-15,19-20,25,27H,3-7,16-18H2,1-2H3/t19-,20-,25?/m1/s1
InChIKeyJSZXAFBOUXWNLB-PRIXLJELSA-N
MW406.57 g/mol
LogP4.93
Rot. Bonds8

About [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone

[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone (PubChem CID 101340899) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone
PubChem CID101340899
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone
SMILESC[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C(=O)C3CCCN3)cc2)cc1
InChIInChI=1S/C26H34N2O2/c1-19-6-7-20(2)28(19)17-4-18-30-24-14-12-22(13-15-24)21-8-10-23(11-9-21)26(29)25-5-3-16-27-25/h8-15,19-20,25,27H,3-7,16-18H2,1-2H3/t19-,20-,25?/m1/s1
InChIKeyJSZXAFBOUXWNLB-PRIXLJELSA-N
XLogP4.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone (CID 101340899) is [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone is C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C(=O)C3CCCN3)cc2)cc1.
What is the InChIKey of [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone?
The InChIKey is JSZXAFBOUXWNLB-PRIXLJELSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-19-6-7-20(2)28(19)17-4-18-30-24-14-12-22(13-15-24)21-8-10-23(11-9-21)26(29)25-5-3-16-27-25/h8-15,19-20,25,27H,3-7,16-18H2,1-2H3/t19-,20-,25?/m1/s1.
What are the key properties of [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone?
[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone has a molecular weight of 406.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 101340899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).