methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C16H28N6O2 — CID 70755851

IUPACmethyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1
InChIInChI=1S/C16H28N6O2/c1-19-8-10-21(11-9-19)12-14-17-18-15(20(14)2)13-4-6-22(7-5-13)16(23)24-3/h13H,4-12H2,1-3H3
InChIKeyCMYZCGVLBIPNGI-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.51
Rot. Bonds3

About methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate

methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 70755851) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID70755851
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Namemethyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1
InChIInChI=1S/C16H28N6O2/c1-19-8-10-21(11-9-19)12-14-17-18-15(20(14)2)13-4-6-22(7-5-13)16(23)24-3/h13H,4-12H2,1-3H3
InChIKeyCMYZCGVLBIPNGI-UHFFFAOYSA-N
XLogP0.51
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 70755851) is methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1.
What is the InChIKey of methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is CMYZCGVLBIPNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-19-8-10-21(11-9-19)12-14-17-18-15(20(14)2)13-4-6-22(7-5-13)16(23)24-3/h13H,4-12H2,1-3H3.
What are the key properties of methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70755851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).