[(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone

C17H20N6O — CID 154768018

IUPAC[(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
SMILESCn1cnc([C@@H]2CN(C(=O)c3ccc4c(c3)ncn4C)C[C@H]2N)c1
InChIInChI=1S/C17H20N6O/c1-21-8-15(19-9-21)12-6-23(7-13(12)18)17(24)11-3-4-16-14(5-11)20-10-22(16)2/h3-5,8-10,12-13H,6-7,18H2,1-2H3/t12-,13-/m1/s1
InChIKeyUVHMMWRPOOATLG-CHWSQXEVSA-N
MW324.39 g/mol
LogP0.87
Rot. Bonds2

About [(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone

[(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone (PubChem CID 154768018) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
PubChem CID154768018
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name[(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
SMILESCn1cnc([C@@H]2CN(C(=O)c3ccc4c(c3)ncn4C)C[C@H]2N)c1
InChIInChI=1S/C17H20N6O/c1-21-8-15(19-9-21)12-6-23(7-13(12)18)17(24)11-3-4-16-14(5-11)20-10-22(16)2/h3-5,8-10,12-13H,6-7,18H2,1-2H3/t12-,13-/m1/s1
InChIKeyUVHMMWRPOOATLG-CHWSQXEVSA-N
XLogP0.87
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-aminopiperidin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 83733082
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 70720608
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 138037943
(4-ethylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 110692570
cyclopentyl-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110801662
[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110801207
1-(1-methylbenzimidazol-5-yl)ethanone
CID 39103959
(1-methylbenzimidazol-5-yl)-(3-methyl-3-phenylazetidin-1-yl)methanone
CID 136554374
[1-(1-methylbenzimidazole-5-carbonyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 118789278
[2-(ethoxymethyl)morpholin-4-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 136555325
2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110801799

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone (CID 154768018) is [(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone is Cn1cnc([C@@H]2CN(C(=O)c3ccc4c(c3)ncn4C)C[C@H]2N)c1.
What is the InChIKey of [(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone?
The InChIKey is UVHMMWRPOOATLG-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H20N6O/c1-21-8-15(19-9-21)12-6-23(7-13(12)18)17(24)11-3-4-16-14(5-11)20-10-22(16)2/h3-5,8-10,12-13H,6-7,18H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone?
[(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone has a molecular weight of 324.39 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 154768018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).