[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone

C22H28N4O — CID 97145071

IUPAC[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCCn1c(C)cc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)c1C
InChIInChI=1S/C22H28N4O/c1-4-26-15(2)12-18(16(26)3)22(27)25-11-7-8-17(14-25)13-21-23-19-9-5-6-10-20(19)24-21/h5-6,9-10,12,17H,4,7-8,11,13-14H2,1-3H3,(H,23,24)/t17-/m1/s1
InChIKeyCLTWOXZWGVJAIY-QGZVFWFLSA-N
MW364.49 g/mol
LogP4.10
Rot. Bonds4

About [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone

[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone (PubChem CID 97145071) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
PubChem CID97145071
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCCn1c(C)cc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)c1C
InChIInChI=1S/C22H28N4O/c1-4-26-15(2)12-18(16(26)3)22(27)25-11-7-8-17(14-25)13-21-23-19-9-5-6-10-20(19)24-21/h5-6,9-10,12,17H,4,7-8,11,13-14H2,1-3H3,(H,23,24)/t17-/m1/s1
InChIKeyCLTWOXZWGVJAIY-QGZVFWFLSA-N
XLogP4.10
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91771611
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 95227399
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 97136974
1-[3-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]phenyl]ethanone
CID 97126619
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95219183
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
CID 97112186
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-methoxy-4-methyl-1,3-thiazol-5-yl)methanone
CID 70781186
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 70720168
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97131598
[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-benzofuran-5-yl)methanone
CID 97150529
3-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-1-cyclopropyl-4-methylpyridin-2-one
CID 172666091
[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The IUPAC name of [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone (CID 97145071) is [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The canonical SMILES for [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone is CCn1c(C)cc(C(=O)N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)c1C.
What is the InChIKey of [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The InChIKey is CLTWOXZWGVJAIY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O/c1-4-26-15(2)12-18(16(26)3)22(27)25-11-7-8-17(14-25)13-21-23-19-9-5-6-10-20(19)24-21/h5-6,9-10,12,17H,4,7-8,11,13-14H2,1-3H3,(H,23,24)/t17-/m1/s1.
What are the key properties of [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone has a molecular weight of 364.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 97145071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).