(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol

C20H33N3O2S — CID 31015770

IUPAC(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol
SMILESOC1CCN([C@@H]2CCN(Cc3ccc(CN4CCCC4)s3)C[C@H]2O)CC1
InChIInChI=1S/C20H33N3O2S/c24-16-5-11-23(12-6-16)19-7-10-22(15-20(19)25)14-18-4-3-17(26-18)13-21-8-1-2-9-21/h3-4,16,19-20,24-25H,1-2,5-15H2/t19-,20-/m1/s1
InChIKeyRTUNISSRHULSPQ-WOJBJXKFSA-N
MW379.57 g/mol
LogP1.74
Rot. Bonds5

About (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol

(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol (PubChem CID 31015770) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol
PubChem CID31015770
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol
SMILESOC1CCN([C@@H]2CCN(Cc3ccc(CN4CCCC4)s3)C[C@H]2O)CC1
InChIInChI=1S/C20H33N3O2S/c24-16-5-11-23(12-6-16)19-7-10-22(15-20(19)25)14-18-4-3-17(26-18)13-21-8-1-2-9-21/h3-4,16,19-20,24-25H,1-2,5-15H2/t19-,20-/m1/s1
InChIKeyRTUNISSRHULSPQ-WOJBJXKFSA-N
XLogP1.74
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol with MolForge

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Related Compounds

(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 56853912
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
(3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol
CID 56853466
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(3R)-1-[[5-(aminomethyl)thiophen-2-yl]methyl]piperidin-3-ol
CID 167916543
(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 103882959
(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol
CID 56854930
[5-(piperidin-1-ylmethyl)thiophen-2-yl]methanol
CID 14026222
(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(quinolin-4-ylmethyl)piperidin-3-ol
CID 28768711
(3R,4R)-4-(azepan-1-yl)-1-(1-benzofuran-2-ylmethyl)piperidin-3-ol
CID 42196111
(3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 29000867
(3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 171586281

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol (CID 31015770) is (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol is OC1CCN([C@@H]2CCN(Cc3ccc(CN4CCCC4)s3)C[C@H]2O)CC1.
What is the InChIKey of (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol?
The InChIKey is RTUNISSRHULSPQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H33N3O2S/c24-16-5-11-23(12-6-16)19-7-10-22(15-20(19)25)14-18-4-3-17(26-18)13-21-8-1-2-9-21/h3-4,16,19-20,24-25H,1-2,5-15H2/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol?
(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol has a molecular weight of 379.57 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 31015770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).