(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

C13H23N5O — CID 50956578

IUPAC(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(Cc3ncc[nH]3)C[C@@H]2O)CC1
InChIInChI=1S/C13H23N5O/c1-16-4-6-18(7-5-16)11-8-17(9-12(11)19)10-13-14-2-3-15-13/h2-3,11-12,19H,4-10H2,1H3,(H,14,15)/t11-,12-/m0/s1
InChIKeyMVAYMRCTYGRETG-RYUDHWBXSA-N
MW265.36 g/mol
LogP-0.80
Rot. Bonds3

About (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 50956578) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID50956578
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(Cc3ncc[nH]3)C[C@@H]2O)CC1
InChIInChI=1S/C13H23N5O/c1-16-4-6-18(7-5-16)11-8-17(9-12(11)19)10-13-14-2-3-15-13/h2-3,11-12,19H,4-10H2,1H3,(H,14,15)/t11-,12-/m0/s1
InChIKeyMVAYMRCTYGRETG-RYUDHWBXSA-N
XLogP-0.80
TPSA58.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024455
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 133127360
[1-(1H-imidazol-2-ylmethyl)azetidin-3-yl]methanol
CID 130604179
(3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 110126527
(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 135113029
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129458176
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 133117300
(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methyl-3-propan-2-ylpyrrolidin-3-ol
CID 72870514
(3S,4R)-1-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
CID 70763278
(3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 29211765
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-5-ylmethyl)piperidin-3-ol
CID 45252313

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (CID 50956578) is (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is CN1CCN([C@H]2CN(Cc3ncc[nH]3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is MVAYMRCTYGRETG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23N5O/c1-16-4-6-18(7-5-16)11-8-17(9-12(11)19)10-13-14-2-3-15-13/h2-3,11-12,19H,4-10H2,1H3,(H,14,15)/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 265.36 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 50956578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).