ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate

C17H29N7O3 — CID 42244676

IUPACethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nnnc2CN2CCC(C)CC2)CC1
InChIInChI=1S/C17H29N7O3/c1-3-27-17(26)23-10-8-22(9-11-23)16(25)13-24-15(18-19-20-24)12-21-6-4-14(2)5-7-21/h14H,3-13H2,1-2H3
InChIKeyQXPDKTPPRJRQLO-UHFFFAOYSA-N
MW379.47 g/mol
LogP0.21
Rot. Bonds5

About ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 42244676) has the molecular formula C17H29N7O3 and a molecular weight of 379.47 g/mol. Its IUPAC name is ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID42244676
Molecular FormulaC17H29N7O3
Molecular Weight379.47 g/mol
Exact Mass379.23
IUPAC Nameethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nnnc2CN2CCC(C)CC2)CC1
InChIInChI=1S/C17H29N7O3/c1-3-27-17(26)23-10-8-22(9-11-23)16(25)13-24-15(18-19-20-24)12-21-6-4-14(2)5-7-21/h14H,3-13H2,1-2H3
InChIKeyQXPDKTPPRJRQLO-UHFFFAOYSA-N
XLogP0.21
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate (CID 42244676) is ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2nnnc2CN2CCC(C)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is QXPDKTPPRJRQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O3/c1-3-27-17(26)23-10-8-22(9-11-23)16(25)13-24-15(18-19-20-24)12-21-6-4-14(2)5-7-21/h14H,3-13H2,1-2H3.
What are the key properties of ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 379.47 g/mol, XLogP of 0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 42244676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).