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

C24H30N6O2 — CID 166704506

IUPAC(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)[C@@H](C)CN1C(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30N6O2/c1-18-16-30(19(2)15-29(18)23-26-13-21(12-25)14-27-23)24(31)32-22-8-10-28(11-9-22)17-20-6-4-3-5-7-20/h3-7,13-14,18-19,22H,8-11,15-17H2,1-2H3/t18-,19+/m0/s1
InChIKeyRHCXDDZPQINZTF-RBUKOAKNSA-N
MW434.54 g/mol
LogP3.05
Rot. Bonds4

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

(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 166704506) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID166704506
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)[C@@H](C)CN1C(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30N6O2/c1-18-16-30(19(2)15-29(18)23-26-13-21(12-25)14-27-23)24(31)32-22-8-10-28(11-9-22)17-20-6-4-3-5-7-20/h3-7,13-14,18-19,22H,8-11,15-17H2,1-2H3/t18-,19+/m0/s1
InChIKeyRHCXDDZPQINZTF-RBUKOAKNSA-N
XLogP3.05
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704561
(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
CID 166704402
(1-benzylpiperidin-4-yl) (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704879
(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 170745209
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
(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,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 166704846
(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 166704456
(1-benzylpiperidin-4-yl) (2R,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carboxylate
CID 166704535
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166071517
(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 166704412

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate (CID 166704506) is (1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncc(C#N)cn2)[C@@H](C)CN1C(=O)OC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is RHCXDDZPQINZTF-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-18-16-30(19(2)15-29(18)23-26-13-21(12-25)14-27-23)24(31)32-22-8-10-28(11-9-22)17-20-6-4-3-5-7-20/h3-7,13-14,18-19,22H,8-11,15-17H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate?
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.05, 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,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166704506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).