(2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one

C16H24N4O2 — CID 95286152

IUPAC(2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one
SMILESC=CCO[C@@H](C)C(=O)N1CCC(c2nnc3n2CCC3)CC1
InChIInChI=1S/C16H24N4O2/c1-3-11-22-12(2)16(21)19-9-6-13(7-10-19)15-18-17-14-5-4-8-20(14)15/h3,12-13H,1,4-11H2,2H3/t12-/m0/s1
InChIKeyXENISIGJGCIPRK-LBPRGKRZSA-N
MW304.39 g/mol
LogP1.52
Rot. Bonds5

About (2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one

(2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one (PubChem CID 95286152) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one
PubChem CID95286152
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one
SMILESC=CCO[C@@H](C)C(=O)N1CCC(c2nnc3n2CCC3)CC1
InChIInChI=1S/C16H24N4O2/c1-3-11-22-12(2)16(21)19-9-6-13(7-10-19)15-18-17-14-5-4-8-20(14)15/h3,12-13H,1,4-11H2,2H3/t12-/m0/s1
InChIKeyXENISIGJGCIPRK-LBPRGKRZSA-N
XLogP1.52
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one?
The IUPAC name of (2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one (CID 95286152) is (2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one?
The canonical SMILES for (2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one is C=CCO[C@@H](C)C(=O)N1CCC(c2nnc3n2CCC3)CC1.
What is the InChIKey of (2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one?
The InChIKey is XENISIGJGCIPRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-3-11-22-12(2)16(21)19-9-6-13(7-10-19)15-18-17-14-5-4-8-20(14)15/h3,12-13H,1,4-11H2,2H3/t12-/m0/s1.
What are the key properties of (2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one?
(2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one has a molecular weight of 304.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-prop-2-enoxypropan-1-one is sourced from PubChem (CID 95286152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).