1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one

C16H27N5O2 — CID 110108416

IUPAC1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESCN1CCN([C@@H]2CN(C(=O)CCCn3ccnc3)C[C@H]2O)CC1
InChIInChI=1S/C16H27N5O2/c1-18-7-9-20(10-8-18)14-11-21(12-15(14)22)16(23)3-2-5-19-6-4-17-13-19/h4,6,13-15,22H,2-3,5,7-12H2,1H3/t14-,15-/m1/s1
InChIKeyITZXBOKIVOAJRI-HUUCEWRRSA-N
MW321.43 g/mol
LogP-0.52
Rot. Bonds5

About 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one

1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one (PubChem CID 110108416) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
PubChem CID110108416
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESCN1CCN([C@@H]2CN(C(=O)CCCn3ccnc3)C[C@H]2O)CC1
InChIInChI=1S/C16H27N5O2/c1-18-7-9-20(10-8-18)14-11-21(12-15(14)22)16(23)3-2-5-19-6-4-17-13-19/h4,6,13-15,22H,2-3,5,7-12H2,1H3/t14-,15-/m1/s1
InChIKeyITZXBOKIVOAJRI-HUUCEWRRSA-N
XLogP-0.52
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4S)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 97026411
1-(3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl)-3-imidazol-1-ylpropan-1-one
CID 71927864
1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110108424
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 66260854
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-4-imidazol-1-ylbutan-1-one
CID 110159573
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 124557729
7-imidazol-1-yl-1-morpholin-4-ylheptan-1-one
CID 54259833
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 110108127
1-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-imidazol-1-ylbutan-1-one
CID 124744308
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid
CID 172912785
1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
CID 118048041
4-imidazol-1-yl-1-[3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]butan-1-one
CID 110098335

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one (CID 110108416) is 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one is CN1CCN([C@@H]2CN(C(=O)CCCn3ccnc3)C[C@H]2O)CC1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The InChIKey is ITZXBOKIVOAJRI-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-18-7-9-20(10-8-18)14-11-21(12-15(14)22)16(23)3-2-5-19-6-4-17-13-19/h4,6,13-15,22H,2-3,5,7-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one has a molecular weight of 321.43 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 110108416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).