4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one

C17H28N4O — CID 95303189

IUPAC4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCC[C@H]1[C@H]1CCCN1C
InChIInChI=1S/C17H28N4O/c1-14-18-9-13-20(14)11-5-8-17(22)21-12-4-7-16(21)15-6-3-10-19(15)2/h9,13,15-16H,3-8,10-12H2,1-2H3/t15-,16+/m1/s1
InChIKeySTKVVYVDLBERSM-CVEARBPZSA-N
MW304.44 g/mol
LogP2.06
Rot. Bonds5

About 4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one

4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 95303189) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID95303189
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCC[C@H]1[C@H]1CCCN1C
InChIInChI=1S/C17H28N4O/c1-14-18-9-13-20(14)11-5-8-17(22)21-12-4-7-16(21)15-6-3-10-19(15)2/h9,13,15-16H,3-8,10-12H2,1-2H3/t15-,16+/m1/s1
InChIKeySTKVVYVDLBERSM-CVEARBPZSA-N
XLogP2.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 15065550
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CID 15065551
1-(4-Imidazol-1-ylbut-2-ynyl)-5-methylpyrrolidin-2-one
CID 15065554
1-(5-Imidazol-1-ylpent-3-yn-2-yl)pyrrolidin-2-one
CID 15065584
1-Ethenyl-3-methylimidazol-3-ium;1-ethenylpyrrolidin-2-one;chloride
CID 163647
1-[4-(Dimethylamino)-1-piperidinyl]-3-(1-methyl-1H-imidazol-2-yl)-1-propanone
CID 71738795
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CID 53559979
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CID 70755207
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CID 70781490
8-[(1-Methylimidazol-2-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97397068
2-Imidazol-1-yl-1-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
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1H-Imidazole, 1-(1-oxotetradecyl)-
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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (CID 95303189) is 4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one is Cc1nccn1CCCC(=O)N1CCC[C@H]1[C@H]1CCCN1C.
What is the InChIKey of 4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is STKVVYVDLBERSM-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28N4O/c1-14-18-9-13-20(14)11-5-8-17(22)21-12-4-7-16(21)15-6-3-10-19(15)2/h9,13,15-16H,3-8,10-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 304.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95303189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).