1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one

C18H29N3O3 — CID 72918461

IUPAC1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESC[C@@H]1CN(C(=O)CCCn2ccnc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C18H29N3O3/c1-15-13-21(17(22)3-2-8-20-10-7-19-14-20)9-6-18(15,23)16-4-11-24-12-5-16/h7,10,14-16,23H,2-6,8-9,11-13H2,1H3/t15-,18+/m1/s1
InChIKeyPXUMZVNHBFFTJS-QAPCUYQASA-N
MW335.45 g/mol
LogP1.69
Rot. Bonds5

About 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one

1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one (PubChem CID 72918461) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
PubChem CID72918461
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESC[C@@H]1CN(C(=O)CCCn2ccnc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C18H29N3O3/c1-15-13-21(17(22)3-2-8-20-10-7-19-14-20)9-6-18(15,23)16-4-11-24-12-5-16/h7,10,14-16,23H,2-6,8-9,11-13H2,1H3/t15-,18+/m1/s1
InChIKeyPXUMZVNHBFFTJS-QAPCUYQASA-N
XLogP1.69
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one with MolForge

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Related Compounds

1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 78081907
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 156603833
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-imidazol-1-ylbutan-1-one
CID 110159573
7-imidazol-1-yl-1-morpholin-4-ylheptan-1-one
CID 54259833
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72921999
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 156603880
1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 97026411
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 72912565
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 70725070
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 66260854
(5S)-2-(4-imidazol-1-ylbutanoyl)-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 97125136
4-imidazol-1-yl-1-[(2S)-2-pyrazin-2-ylmorpholin-4-yl]butan-1-one
CID 124944928

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one (CID 72918461) is 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one is C[C@@H]1CN(C(=O)CCCn2ccnc2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The InChIKey is PXUMZVNHBFFTJS-QAPCUYQASA-N. The full InChI is InChI=1S/C18H29N3O3/c1-15-13-21(17(22)3-2-8-20-10-7-19-14-20)9-6-18(15,23)16-4-11-24-12-5-16/h7,10,14-16,23H,2-6,8-9,11-13H2,1H3/t15-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one?
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one has a molecular weight of 335.45 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 72918461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).