11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone

C20H19N3O2 — CID 138016864

IUPAC11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone
SMILESCn1c(CO)nc2cc(C(=O)N3C4CCC3c3ccccc34)ccc21
InChIInChI=1S/C20H19N3O2/c1-22-18-7-6-12(10-15(18)21-19(22)11-24)20(25)23-16-8-9-17(23)14-5-3-2-4-13(14)16/h2-7,10,16-17,24H,8-9,11H2,1H3
InChIKeyQFFLHDMEOGEDAA-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.10
Rot. Bonds2

About 11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone

11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone (PubChem CID 138016864) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone
PubChem CID138016864
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone
SMILESCn1c(CO)nc2cc(C(=O)N3C4CCC3c3ccccc34)ccc21
InChIInChI=1S/C20H19N3O2/c1-22-18-7-6-12(10-15(18)21-19(22)11-24)20(25)23-16-8-9-17(23)14-5-3-2-4-13(14)16/h2-7,10,16-17,24H,8-9,11H2,1H3
InChIKeyQFFLHDMEOGEDAA-UHFFFAOYSA-N
XLogP3.10
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 126810084
[4-[3-(dimethylamino)propyl]piperidin-1-yl]-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone
CID 166259592
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 84637794
2-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63892629
11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-(2-methyl-1,3-thiazol-4-yl)methanone
CID 122270357
N-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]formamide
CID 168650786
[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
(1,2-dimethylbenzimidazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 46981412
1-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967724
1-cyclopropyl-2-(2,2-dimethylpropyl)benzimidazole-5-carboxylic acid
CID 82488600
(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone
CID 50822440
(5-azido-1-methylbenzimidazol-2-yl)methanol
CID 152615576

Frequently Asked Questions

What is the IUPAC name of 11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of 11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone (CID 138016864) is 11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for 11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for 11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone is Cn1c(CO)nc2cc(C(=O)N3C4CCC3c3ccccc34)ccc21.
What is the InChIKey of 11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is QFFLHDMEOGEDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-22-18-7-6-12(10-15(18)21-19(22)11-24)20(25)23-16-8-9-17(23)14-5-3-2-4-13(14)16/h2-7,10,16-17,24H,8-9,11H2,1H3.
What are the key properties of 11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone?
11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 333.39 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 138016864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).