(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate

C25H32N6O2 — CID 166704537

IUPAC(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1nc(C#N)cnc1N1C[C@@H](C)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@H](C)C1
InChIInChI=1S/C25H32N6O2/c1-18-15-30(24-20(3)28-22(13-26)14-27-24)16-19(2)31(18)25(32)33-23-9-11-29(12-10-23)17-21-7-5-4-6-8-21/h4-8,14,18-19,23H,9-12,15-17H2,1-3H3/t18-,19-/m1/s1
InChIKeyTVMBVFGQSKNILD-RTBURBONSA-N
MW448.57 g/mol
LogP3.36
Rot. Bonds4

About (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate

(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 166704537) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID166704537
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1nc(C#N)cnc1N1C[C@@H](C)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@H](C)C1
InChIInChI=1S/C25H32N6O2/c1-18-15-30(24-20(3)28-22(13-26)14-27-24)16-19(2)31(18)25(32)33-23-9-11-29(12-10-23)17-21-7-5-4-6-8-21/h4-8,14,18-19,23H,9-12,15-17H2,1-3H3/t18-,19-/m1/s1
InChIKeyTVMBVFGQSKNILD-RTBURBONSA-N
XLogP3.36
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-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,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
(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-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 170745209
(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) (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704879
(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
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 177077748
(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate
CID 18919766
(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 166704412
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate (CID 166704537) is (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate is Cc1nc(C#N)cnc1N1C[C@@H](C)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@H](C)C1.
What is the InChIKey of (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is TVMBVFGQSKNILD-RTBURBONSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-18-15-30(24-20(3)28-22(13-26)14-27-24)16-19(2)31(18)25(32)33-23-9-11-29(12-10-23)17-21-7-5-4-6-8-21/h4-8,14,18-19,23H,9-12,15-17H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate?
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) (2R,6R)-4-(5-cyano-3-methylpyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166704537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).