[4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C21H28N4O — CID 59264668

IUPAC[4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)c1ccc(-c2nccn2C)cc1
InChIInChI=1S/C21H28N4O/c1-16-5-3-12-24(16)15-19-6-4-13-25(19)21(26)18-9-7-17(8-10-18)20-22-11-14-23(20)2/h7-11,14,16,19H,3-6,12-13,15H2,1-2H3/t16-,19+/m1/s1
InChIKeyGTDYDJYLJVICBC-APWZRJJASA-N
MW352.48 g/mol
LogP3.18
Rot. Bonds4

About [4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone

[4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 59264668) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID59264668
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)c1ccc(-c2nccn2C)cc1
InChIInChI=1S/C21H28N4O/c1-16-5-3-12-24(16)15-19-6-4-13-25(19)21(26)18-9-7-17(8-10-18)20-22-11-14-23(20)2/h7-11,14,16,19H,3-6,12-13,15H2,1-2H3/t16-,19+/m1/s1
InChIKeyGTDYDJYLJVICBC-APWZRJJASA-N
XLogP3.18
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)-[(2S)-2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 11965286
[(2R)-2-(3-methoxypropyl)piperidin-1-yl]-[4-(1-methylimidazol-2-yl)phenyl]methanone
CID 126425707
[(2S)-2-(3-methoxypropyl)piperidin-1-yl]-[4-(1-methylimidazol-2-yl)phenyl]methanone
CID 126425708
[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]methanone
CID 11683865
[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-[4-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]phenyl]methanone
CID 68548055
5-[4-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]thiophene-3-carbonitrile
CID 68541680
cyclopropyl-[4-[3-fluoro-4-[2-[(2-methylpyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]phenyl]methanone
CID 11676423
4-(1-methylimidazol-2-yl)benzoic acid
CID 23009409
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
[4-(6-methyl-3-pyridinyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 121495554
(4-methylphenyl)-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 121451699
(2-ethylpyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 84514744

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 59264668) is [4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone is C[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)c1ccc(-c2nccn2C)cc1.
What is the InChIKey of [4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is GTDYDJYLJVICBC-APWZRJJASA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-5-3-12-24(16)15-19-6-4-13-25(19)21(26)18-9-7-17(8-10-18)20-22-11-14-23(20)2/h7-11,14,16,19H,3-6,12-13,15H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of [4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
[4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylimidazol-2-yl)phenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59264668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).