(3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol

C21H27N3O3 — CID 56853923

IUPAC(3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol
SMILESCN(CCc1ccccn1)[C@@H]1CCN(Cc2cccc3c2OCO3)C[C@H]1O
InChIInChI=1S/C21H27N3O3/c1-23(11-8-17-6-2-3-10-22-17)18-9-12-24(14-19(18)25)13-16-5-4-7-20-21(16)27-15-26-20/h2-7,10,18-19,25H,8-9,11-15H2,1H3/t18-,19-/m1/s1
InChIKeyLMSOIIMBBWIOTH-RTBURBONSA-N
MW369.47 g/mol
LogP1.92
Rot. Bonds6

About (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol

(3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol (PubChem CID 56853923) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol
PubChem CID56853923
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol
SMILESCN(CCc1ccccn1)[C@@H]1CCN(Cc2cccc3c2OCO3)C[C@H]1O
InChIInChI=1S/C21H27N3O3/c1-23(11-8-17-6-2-3-10-22-17)18-9-12-24(14-19(18)25)13-16-5-4-7-20-21(16)27-15-26-20/h2-7,10,18-19,25H,8-9,11-15H2,1H3/t18-,19-/m1/s1
InChIKeyLMSOIIMBBWIOTH-RTBURBONSA-N
XLogP1.92
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol
CID 42099218
(3R,4R)-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol
CID 29022232
(3R,4R)-4-[methyl(2-pyridin-2-ylethyl)amino]-1-(3-pyrazol-1-ylpropyl)piperidin-3-ol
CID 25289228
1-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 129400777
1-N-methyl-1-N-(2-pyridin-2-ylethyl)cyclopentane-1,2-diamine
CID 43211466
1-[1-(1,3-benzodioxol-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 128998837
2-[methyl(2-pyridin-2-ylethyl)amino]cyclopropane-1-carboxylic acid
CID 117042811
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419
2-(1,3-benzodioxol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 110851878
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 51128933
N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 42794220
6-(1,3-benzodioxol-4-ylmethyl)-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928391

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol (CID 56853923) is (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol is CN(CCc1ccccn1)[C@@H]1CCN(Cc2cccc3c2OCO3)C[C@H]1O.
What is the InChIKey of (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol?
The InChIKey is LMSOIIMBBWIOTH-RTBURBONSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-23(11-8-17-6-2-3-10-22-17)18-9-12-24(14-19(18)25)13-16-5-4-7-20-21(16)27-15-26-20/h2-7,10,18-19,25H,8-9,11-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol?
(3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol has a molecular weight of 369.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]piperidin-3-ol is sourced from PubChem (CID 56853923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).