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

C20H34N4OS — CID 30727615

IUPAC(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol
SMILESCN1CCN([C@@H]2CCN(Cc3cc(CN4CCCC4)cs3)C[C@H]2O)CC1
InChIInChI=1S/C20H34N4OS/c1-21-8-10-24(11-9-21)19-4-7-23(15-20(19)25)14-18-12-17(16-26-18)13-22-5-2-3-6-22/h12,16,19-20,25H,2-11,13-15H2,1H3/t19-,20-/m1/s1
InChIKeyYVGQHKBRCOQPDC-WOJBJXKFSA-N
MW378.59 g/mol
LogP1.53
Rot. Bonds5

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

(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol (PubChem CID 30727615) has the molecular formula C20H34N4OS and a molecular weight of 378.59 g/mol. Its IUPAC name is (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol
PubChem CID30727615
Molecular FormulaC20H34N4OS
Molecular Weight378.59 g/mol
Exact Mass378.25
IUPAC Name(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol
SMILESCN1CCN([C@@H]2CCN(Cc3cc(CN4CCCC4)cs3)C[C@H]2O)CC1
InChIInChI=1S/C20H34N4OS/c1-21-8-10-24(11-9-21)19-4-7-23(15-20(19)25)14-18-12-17(16-26-18)13-22-5-2-3-6-22/h12,16,19-20,25H,2-11,13-15H2,1H3/t19-,20-/m1/s1
InChIKeyYVGQHKBRCOQPDC-WOJBJXKFSA-N
XLogP1.53
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol (CID 30727615) is (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol is CN1CCN([C@@H]2CCN(Cc3cc(CN4CCCC4)cs3)C[C@H]2O)CC1.
What is the InChIKey of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol?
The InChIKey is YVGQHKBRCOQPDC-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H34N4OS/c1-21-8-10-24(11-9-21)19-4-7-23(15-20(19)25)14-18-12-17(16-26-18)13-22-5-2-3-6-22/h12,16,19-20,25H,2-11,13-15H2,1H3/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol?
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol has a molecular weight of 378.59 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 30727615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).