1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one

C16H27N5O — CID 126824241

IUPAC1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one
SMILESCC(C)(C)CN1CCCC(N2CCC(n3ccnn3)C2)C1=O
InChIInChI=1S/C16H27N5O/c1-16(2,3)12-20-8-4-5-14(15(20)22)19-9-6-13(11-19)21-10-7-17-18-21/h7,10,13-14H,4-6,8-9,11-12H2,1-3H3
InChIKeyMGAZQYBWGAPJAQ-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.56
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one

1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one (PubChem CID 126824241) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one
PubChem CID126824241
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one
SMILESCC(C)(C)CN1CCCC(N2CCC(n3ccnn3)C2)C1=O
InChIInChI=1S/C16H27N5O/c1-16(2,3)12-20-8-4-5-14(15(20)22)19-9-6-13(11-19)21-10-7-17-18-21/h7,10,13-14H,4-6,8-9,11-12H2,1-3H3
InChIKeyMGAZQYBWGAPJAQ-UHFFFAOYSA-N
XLogP1.56
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one (CID 126824241) is 1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one is CC(C)(C)CN1CCCC(N2CCC(n3ccnn3)C2)C1=O.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one?
The InChIKey is MGAZQYBWGAPJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-16(2,3)12-20-8-4-5-14(15(20)22)19-9-6-13(11-19)21-10-7-17-18-21/h7,10,13-14H,4-6,8-9,11-12H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one?
1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one has a molecular weight of 305.43 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[3-(triazol-1-yl)pyrrolidin-1-yl]piperidin-2-one is sourced from PubChem (CID 126824241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).