methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate

C20H26N4O3 — CID 77263128

IUPACmethyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CNCCC1C(=O)N1CCN(c2ccc(C#N)cc2C)CC1
InChIInChI=1S/C20H26N4O3/c1-14-11-15(12-21)3-4-18(14)23-7-9-24(10-8-23)19(25)16-5-6-22-13-17(16)20(26)27-2/h3-4,11,16-17,22H,5-10,13H2,1-2H3
InChIKeyYBFJRBLJAWKLSR-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.91
Rot. Bonds3

About methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate

methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate (PubChem CID 77263128) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate
PubChem CID77263128
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Namemethyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CNCCC1C(=O)N1CCN(c2ccc(C#N)cc2C)CC1
InChIInChI=1S/C20H26N4O3/c1-14-11-15(12-21)3-4-18(14)23-7-9-24(10-8-23)19(25)16-5-6-22-13-17(16)20(26)27-2/h3-4,11,16-17,22H,5-10,13H2,1-2H3
InChIKeyYBFJRBLJAWKLSR-UHFFFAOYSA-N
XLogP0.91
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate?
The IUPAC name of methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate (CID 77263128) is methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate is COC(=O)C1CNCCC1C(=O)N1CCN(c2ccc(C#N)cc2C)CC1.
What is the InChIKey of methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate?
The InChIKey is YBFJRBLJAWKLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14-11-15(12-21)3-4-18(14)23-7-9-24(10-8-23)19(25)16-5-6-22-13-17(16)20(26)27-2/h3-4,11,16-17,22H,5-10,13H2,1-2H3.
What are the key properties of methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate?
methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 77263128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).