1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

C27H27N7O2 — CID 159829830

IUPAC1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CNCCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1
InChIInChI=1S/C27H27N7O2/c1-17-30-21-9-5-6-10-23(21)34(17)16-25(35)33-12-11-28-15-24(33)26-29-14-22(31-26)19-13-18-7-3-4-8-20(18)32-27(19)36-2/h3-10,13-14,24,28H,11-12,15-16H2,1-2H3,(H,29,31)/t24-/m0/s1
InChIKeyGVSNZWIUVHEKCT-DEOSSOPVSA-N
MW481.56 g/mol
LogP3.46
Rot. Bonds5

About 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (PubChem CID 159829830) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
PubChem CID159829830
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CNCCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1
InChIInChI=1S/C27H27N7O2/c1-17-30-21-9-5-6-10-23(21)34(17)16-25(35)33-12-11-28-15-24(33)26-29-14-22(31-26)19-13-18-7-3-4-8-20(18)32-27(19)36-2/h3-10,13-14,24,28H,11-12,15-16H2,1-2H3,(H,29,31)/t24-/m0/s1
InChIKeyGVSNZWIUVHEKCT-DEOSSOPVSA-N
XLogP3.46
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylbenzimidazol-1-yl)acetyl]piperazine-1-carboxylate
CID 155796192
1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 146449536
2-(6-methoxy-2-methylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxetan-3-ylmethyl)piperazin-1-yl]ethanone
CID 146449406
1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 146492606
2-(2-cyclopropylbenzimidazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
CID 155796277
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151454
1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 155796144
1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 146449352
1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-(1,2-oxazol-4-yl)ethyl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 146449524
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]ethanone
CID 155796207
1-[4-(cyclopropylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 155796362
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(furan-3-ylmethyl)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]ethanone
CID 155796397

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (CID 159829830) is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is COc1nc2ccccc2cc1-c1cnc([C@@H]2CNCCN2C(=O)Cn2c(C)nc3ccccc32)[nH]1.
What is the InChIKey of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The InChIKey is GVSNZWIUVHEKCT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-17-30-21-9-5-6-10-23(21)34(17)16-25(35)33-12-11-28-15-24(33)26-29-14-22(31-26)19-13-18-7-3-4-8-20(18)32-27(19)36-2/h3-10,13-14,24,28H,11-12,15-16H2,1-2H3,(H,29,31)/t24-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone has a molecular weight of 481.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 159829830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).