2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C19H33N7O — CID 91759670

IUPAC2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCn1c(CN2CCN(CC(=O)N3CCCC3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C19H33N7O/c1-2-26-17(21-22-19(26)15-11-16(20)12-15)13-23-7-9-24(10-8-23)14-18(27)25-5-3-4-6-25/h15-16H,2-14,20H2,1H3
InChIKeyVPUZNVSOBLJCMY-UHFFFAOYSA-N
MW375.52 g/mol
LogP0.24
Rot. Bonds6

About 2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 91759670) has the molecular formula C19H33N7O and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID91759670
Molecular FormulaC19H33N7O
Molecular Weight375.52 g/mol
Exact Mass375.27
IUPAC Name2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCCn1c(CN2CCN(CC(=O)N3CCCC3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C19H33N7O/c1-2-26-17(21-22-19(26)15-11-16(20)12-15)13-23-7-9-24(10-8-23)14-18(27)25-5-3-4-6-25/h15-16H,2-14,20H2,1H3
InChIKeyVPUZNVSOBLJCMY-UHFFFAOYSA-N
XLogP0.24
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 91759670) is 2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is CCn1c(CN2CCN(CC(=O)N3CCCC3)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is VPUZNVSOBLJCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O/c1-2-26-17(21-22-19(26)15-11-16(20)12-15)13-23-7-9-24(10-8-23)14-18(27)25-5-3-4-6-25/h15-16H,2-14,20H2,1H3.
What are the key properties of 2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 375.52 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 91759670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).