(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate

C23H31N5O3 — CID 167450317

IUPAC(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(O)cn2)C[C@H](C)N1C(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H31N5O3/c1-17-14-27(22-24-12-20(29)13-25-22)15-18(2)28(17)23(30)31-21-8-10-26(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,17-18,21,29H,8-11,14-16H2,1-2H3/t17-,18+
InChIKeyJZLXHHAUROIOED-HDICACEKSA-N
MW425.53 g/mol
LogP2.88
Rot. Bonds4

About (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate

(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 167450317) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID167450317
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(O)cn2)C[C@H](C)N1C(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H31N5O3/c1-17-14-27(22-24-12-20(29)13-25-22)15-18(2)28(17)23(30)31-21-8-10-26(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,17-18,21,29H,8-11,14-16H2,1-2H3/t17-,18+
InChIKeyJZLXHHAUROIOED-HDICACEKSA-N
XLogP2.88
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate 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

(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(1-benzylpiperidin-4-yl) (2R,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carboxylate
CID 166704535
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704537
(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 170745209
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate
CID 177077746
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 2-(hydroxymethyl)-6-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 170258242
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 177077748
(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 163204331
(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704553
(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate
CID 18919766

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate (CID 167450317) is (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncc(O)cn2)C[C@H](C)N1C(=O)OC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is JZLXHHAUROIOED-HDICACEKSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-17-14-27(22-24-12-20(29)13-25-22)15-18(2)28(17)23(30)31-21-8-10-26(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-13,17-18,21,29H,8-11,14-16H2,1-2H3/t17-,18+.
What are the key properties of (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167450317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).