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

C19H33N7O3 — CID 24791022

IUPACethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCn2nnnc2CN2CCC(C)CC2)CC1
InChIInChI=1S/C19H33N7O3/c1-3-29-19(28)25-13-11-24(12-14-25)18(27)5-4-8-26-17(20-21-22-26)15-23-9-6-16(2)7-10-23/h16H,3-15H2,1-2H3
InChIKeyYISSVYQJFUYIIQ-UHFFFAOYSA-N
MW407.52 g/mol
LogP0.99
Rot. Bonds7

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

ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate (PubChem CID 24791022) has the molecular formula C19H33N7O3 and a molecular weight of 407.52 g/mol. Its IUPAC name is ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate
PubChem CID24791022
Molecular FormulaC19H33N7O3
Molecular Weight407.52 g/mol
Exact Mass407.26
IUPAC Nameethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCn2nnnc2CN2CCC(C)CC2)CC1
InChIInChI=1S/C19H33N7O3/c1-3-29-19(28)25-13-11-24(12-14-25)18(27)5-4-8-26-17(20-21-22-26)15-23-9-6-16(2)7-10-23/h16H,3-15H2,1-2H3
InChIKeyYISSVYQJFUYIIQ-UHFFFAOYSA-N
XLogP0.99
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate (CID 24791022) is ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCn2nnnc2CN2CCC(C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate?
The InChIKey is YISSVYQJFUYIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O3/c1-3-29-19(28)25-13-11-24(12-14-25)18(27)5-4-8-26-17(20-21-22-26)15-23-9-6-16(2)7-10-23/h16H,3-15H2,1-2H3.
What are the key properties of ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate?
ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate has a molecular weight of 407.52 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24791022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).