2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone

C16H26N4O2 — CID 146111117

IUPAC2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CCC(c3cncn3C)CC2)[C@H](O)C1
InChIInChI=1S/C16H26N4O2/c1-18-9-13(15(21)10-18)7-16(22)20-5-3-12(4-6-20)14-8-17-11-19(14)2/h8,11-13,15,21H,3-7,9-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyQRMAREKDKDGHFM-UKRRQHHQSA-N
MW306.41 g/mol
LogP0.44
Rot. Bonds3

About 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone

2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone (PubChem CID 146111117) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone
PubChem CID146111117
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CCC(c3cncn3C)CC2)[C@H](O)C1
InChIInChI=1S/C16H26N4O2/c1-18-9-13(15(21)10-18)7-16(22)20-5-3-12(4-6-20)14-8-17-11-19(14)2/h8,11-13,15,21H,3-7,9-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyQRMAREKDKDGHFM-UKRRQHHQSA-N
XLogP0.44
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(pyridin-4-ylamino)piperidin-1-yl]ethanone
CID 167952632
2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(2-pyrazin-2-ylethyl)piperazin-1-yl]ethanone
CID 154793551
4-(3-methylimidazol-4-yl)-N-[1-(1H-pyrazol-4-yl)ethyl]piperidine-1-carboxamide
CID 139018214
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-(3-methylimidazol-4-yl)piperidine-1-carboxamide
CID 138010017
ethyl 5-[4-(3-methylimidazol-4-yl)piperidin-1-yl]-1,3,4-oxadiazole-2-carboxylate
CID 167869095
[3-(3-methylimidazol-4-yl)pyrrolidin-1-yl]-[4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 167791002
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943549
methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate
CID 134069581
(3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one
CID 129331363
1-(3-methylimidazole-4-carbonyl)piperidine-4-carboxylic acid
CID 103510374
1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone
CID 154801557
5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 134069580

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone (CID 146111117) is 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone is CN1C[C@@H](CC(=O)N2CCC(c3cncn3C)CC2)[C@H](O)C1.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone?
The InChIKey is QRMAREKDKDGHFM-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-18-9-13(15(21)10-18)7-16(22)20-5-3-12(4-6-20)14-8-17-11-19(14)2/h8,11-13,15,21H,3-7,9-10H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone?
2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone has a molecular weight of 306.41 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-1-[4-(3-methylimidazol-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 146111117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).