3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene

C20H26N2O — CID 87485948

IUPAC3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESC#CC1(CN2CCCCC2)CCN(C)C1=O.Cc1cc2cc-2c1
InChIInChI=1S/C13H20N2O.C7H6/c1-3-13(7-10-14(2)12(13)16)11-15-8-5-4-6-9-15;1-5-2-6-4-7(6)3-5/h1H,4-11H2,2H3;2-4H,1H3
InChIKeyONMDFDZTZQMHBI-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.93
Rot. Bonds2

About 3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene

3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 87485948) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Name3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID87485948
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESC#CC1(CN2CCCCC2)CCN(C)C1=O.Cc1cc2cc-2c1
InChIInChI=1S/C13H20N2O.C7H6/c1-3-13(7-10-14(2)12(13)16)11-15-8-5-4-6-9-15;1-5-2-6-4-7(6)3-5/h1H,4-11H2,2H3;2-4H,1H3
InChIKeyONMDFDZTZQMHBI-UHFFFAOYSA-N
XLogP2.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of 3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene (CID 87485948) is 3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for 3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for 3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene is C#CC1(CN2CCCCC2)CCN(C)C1=O.Cc1cc2cc-2c1.
What is the InChIKey of 3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is ONMDFDZTZQMHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O.C7H6/c1-3-13(7-10-14(2)12(13)16)11-15-8-5-4-6-9-15;1-5-2-6-4-7(6)3-5/h1H,4-11H2,2H3;2-4H,1H3.
What are the key properties of 3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 310.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 87485948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).