ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate

C21H36N6O3 — CID 24791280

IUPACethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1C(=O)CCCn1nnnc1CN1CCC(C)CC1
InChIInChI=1S/C21H36N6O3/c1-3-30-21(29)15-18-7-4-5-11-26(18)20(28)8-6-12-27-19(22-23-24-27)16-25-13-9-17(2)10-14-25/h17-18H,3-16H2,1-2H3
InChIKeyPJPVGRZMLCHTOV-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.02
Rot. Bonds9

About ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate

ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate (PubChem CID 24791280) has the molecular formula C21H36N6O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate
PubChem CID24791280
Molecular FormulaC21H36N6O3
Molecular Weight420.56 g/mol
Exact Mass420.28
IUPAC Nameethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1C(=O)CCCn1nnnc1CN1CCC(C)CC1
InChIInChI=1S/C21H36N6O3/c1-3-30-21(29)15-18-7-4-5-11-26(18)20(28)8-6-12-27-19(22-23-24-27)16-25-13-9-17(2)10-14-25/h17-18H,3-16H2,1-2H3
InChIKeyPJPVGRZMLCHTOV-UHFFFAOYSA-N
XLogP2.02
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate (CID 24791280) is ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate is CCOC(=O)CC1CCCCN1C(=O)CCCn1nnnc1CN1CCC(C)CC1.
What is the InChIKey of ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate?
The InChIKey is PJPVGRZMLCHTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O3/c1-3-30-21(29)15-18-7-4-5-11-26(18)20(28)8-6-12-27-19(22-23-24-27)16-25-13-9-17(2)10-14-25/h17-18H,3-16H2,1-2H3.
What are the key properties of ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate?
ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate has a molecular weight of 420.56 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperidin-2-yl]acetate is sourced from PubChem (CID 24791280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).