[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone

C20H28N4O2 — CID 70720608

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
SMILESCn1cnc2cc(C(=O)N3C[C@@H](CN4CCCCC4)[C@@H](CO)C3)ccc21
InChIInChI=1S/C20H28N4O2/c1-22-14-21-18-9-15(5-6-19(18)22)20(26)24-11-16(17(12-24)13-25)10-23-7-3-2-4-8-23/h5-6,9,14,16-17,25H,2-4,7-8,10-13H2,1H3/t16-,17-/m1/s1
InChIKeyMKZAQSUXDYSQHM-IAGOWNOFSA-N
MW356.47 g/mol
LogP1.74
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone (PubChem CID 70720608) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
PubChem CID70720608
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
SMILESCn1cnc2cc(C(=O)N3C[C@@H](CN4CCCCC4)[C@@H](CO)C3)ccc21
InChIInChI=1S/C20H28N4O2/c1-22-14-21-18-9-15(5-6-19(18)22)20(26)24-11-16(17(12-24)13-25)10-23-7-3-2-4-8-23/h5-6,9,14,16-17,25H,2-4,7-8,10-13H2,1H3/t16-,17-/m1/s1
InChIKeyMKZAQSUXDYSQHM-IAGOWNOFSA-N
XLogP1.74
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
2,3-dihydro-1H-inden-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133112271
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
[4-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70777212
(4-ethylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 110692570
(4-chloro-3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70718698
cyclopentyl-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110801662
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
(3-aminopiperidin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 83733082
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone (CID 70720608) is [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone is Cn1cnc2cc(C(=O)N3C[C@@H](CN4CCCCC4)[C@@H](CO)C3)ccc21.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone?
The InChIKey is MKZAQSUXDYSQHM-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-22-14-21-18-9-15(5-6-19(18)22)20(26)24-11-16(17(12-24)13-25)10-23-7-3-2-4-8-23/h5-6,9,14,16-17,25H,2-4,7-8,10-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone has a molecular weight of 356.47 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 70720608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).