methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C22H26N4O3 — CID 71937675

IUPACmethyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCCCC2c2nc3ccccc3n2C)c1C
InChIInChI=1S/C22H26N4O3/c1-13-18(22(28)29-4)14(2)23-19(13)21(27)26-12-8-7-11-17(26)20-24-15-9-5-6-10-16(15)25(20)3/h5-6,9-10,17,23H,7-8,11-12H2,1-4H3
InChIKeyFNTIRXCQLQCTQO-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.67
Rot. Bonds3

About methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 71937675) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID71937675
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namemethyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCCCC2c2nc3ccccc3n2C)c1C
InChIInChI=1S/C22H26N4O3/c1-13-18(22(28)29-4)14(2)23-19(13)21(27)26-12-8-7-11-17(26)20-24-15-9-5-6-10-16(15)25(20)3/h5-6,9-10,17,23H,7-8,11-12H2,1-4H3
InChIKeyFNTIRXCQLQCTQO-UHFFFAOYSA-N
XLogP3.67
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51270029
methyl 5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34474795
[(2R)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 94640308
furan-2-yl-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91822619
propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51927103
[(2R)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 52536369
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 94571162
[(1S)-cyclohex-3-en-1-yl]-[(2R)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 94571163
(2S)-N-[(4-methoxyphenyl)methyl]-2-(1-methylbenzimidazol-2-yl)piperidine-1-carboxamide
CID 125123416
(2S)-N-benzyl-2-(1-methylbenzimidazol-2-yl)piperidine-1-carboxamide
CID 51966220
4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
CID 75490065
ethyl 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112789783

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 71937675) is methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCCCC2c2nc3ccccc3n2C)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FNTIRXCQLQCTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13-18(22(28)29-4)14(2)23-19(13)21(27)26-12-8-7-11-17(26)20-24-15-9-5-6-10-16(15)25(20)3/h5-6,9-10,17,23H,7-8,11-12H2,1-4H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71937675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).