1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one

C14H23N5O — CID 60978672

IUPAC1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
SMILESO=C(CCn1ccnn1)N1CCCC(C2CCCN2)C1
InChIInChI=1S/C14H23N5O/c20-14(5-9-19-10-7-16-17-19)18-8-2-3-12(11-18)13-4-1-6-15-13/h7,10,12-13,15H,1-6,8-9,11H2
InChIKeyJBLKNLIWQLKYNJ-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.66
Rot. Bonds4

About 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one

1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one (PubChem CID 60978672) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
PubChem CID60978672
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
SMILESO=C(CCn1ccnn1)N1CCCC(C2CCCN2)C1
InChIInChI=1S/C14H23N5O/c20-14(5-9-19-10-7-16-17-19)18-8-2-3-12(11-18)13-4-1-6-15-13/h7,10,12-13,15H,1-6,8-9,11H2
InChIKeyJBLKNLIWQLKYNJ-UHFFFAOYSA-N
XLogP0.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one (CID 60978672) is 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one is O=C(CCn1ccnn1)N1CCCC(C2CCCN2)C1.
What is the InChIKey of 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one?
The InChIKey is JBLKNLIWQLKYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c20-14(5-9-19-10-7-16-17-19)18-8-2-3-12(11-18)13-4-1-6-15-13/h7,10,12-13,15H,1-6,8-9,11H2.
What are the key properties of 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one?
1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one has a molecular weight of 277.37 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrolidin-2-ylpiperidin-1-yl)-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 60978672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).