ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate

C20H32N6O4 — CID 90542981

IUPACethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCC(c3nn(C)c(=O)n3C3CC3)CC2)CC1
InChIInChI=1S/C20H32N6O4/c1-3-30-20(29)25-12-10-24(11-13-25)17(27)14-23-8-6-15(7-9-23)18-21-22(2)19(28)26(18)16-4-5-16/h15-16H,3-14H2,1-2H3
InChIKeyHBTFNCKQCDYREK-UHFFFAOYSA-N
MW420.51 g/mol
LogP0.40
Rot. Bonds5

About ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 90542981) has the molecular formula C20H32N6O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID90542981
Molecular FormulaC20H32N6O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Nameethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCC(c3nn(C)c(=O)n3C3CC3)CC2)CC1
InChIInChI=1S/C20H32N6O4/c1-3-30-20(29)25-12-10-24(11-13-25)17(27)14-23-8-6-15(7-9-23)18-21-22(2)19(28)26(18)16-4-5-16/h15-16H,3-14H2,1-2H3
InChIKeyHBTFNCKQCDYREK-UHFFFAOYSA-N
XLogP0.40
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate (CID 90542981) is ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2CCC(c3nn(C)c(=O)n3C3CC3)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is HBTFNCKQCDYREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O4/c1-3-30-20(29)25-12-10-24(11-13-25)17(27)14-23-8-6-15(7-9-23)18-21-22(2)19(28)26(18)16-4-5-16/h15-16H,3-14H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 90542981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).