4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H18N4O2 — CID 11187071

IUPAC4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESO=C1NCc2ccnc(N3CCN(C(=O)C#Cc4ccccc4)CC3)c21
InChIInChI=1S/C20H18N4O2/c25-17(7-6-15-4-2-1-3-5-15)23-10-12-24(13-11-23)19-18-16(8-9-21-19)14-22-20(18)26/h1-5,8-9H,10-14H2,(H,22,26)
InChIKeyRJNDOQHICGSELD-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.03
Rot. Bonds1

About 4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 11187071) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID11187071
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESO=C1NCc2ccnc(N3CCN(C(=O)C#Cc4ccccc4)CC3)c21
InChIInChI=1S/C20H18N4O2/c25-17(7-6-15-4-2-1-3-5-15)23-10-12-24(13-11-23)19-18-16(8-9-21-19)14-22-20(18)26/h1-5,8-9H,10-14H2,(H,22,26)
InChIKeyRJNDOQHICGSELD-UHFFFAOYSA-N
XLogP1.03
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 11187071) is 4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is O=C1NCc2ccnc(N3CCN(C(=O)C#Cc4ccccc4)CC3)c21.
What is the InChIKey of 4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is RJNDOQHICGSELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c25-17(7-6-15-4-2-1-3-5-15)23-10-12-24(13-11-23)19-18-16(8-9-21-19)14-22-20(18)26/h1-5,8-9H,10-14H2,(H,22,26).
What are the key properties of 4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 346.39 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 11187071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).