3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C19H20N6O2 — CID 136596943

IUPAC3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC/C=C/C(=O)N1CCC(Nc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIInChI=1S/C19H20N6O2/c1-2-5-16(26)25-9-8-13(11-25)20-17-14-7-4-3-6-12(14)10-15(21-17)18-22-19(27)24-23-18/h2-7,10,13H,8-9,11H2,1H3,(H,20,21)(H2,22,23,24,27)/b5-2+
InChIKeyCYMOLUOXIMMCFW-GORDUTHDSA-N
MW364.41 g/mol
LogP1.90
Rot. Bonds4

About 3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136596943) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136596943
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC/C=C/C(=O)N1CCC(Nc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIInChI=1S/C19H20N6O2/c1-2-5-16(26)25-9-8-13(11-25)20-17-14-7-4-3-6-12(14)10-15(21-17)18-22-19(27)24-23-18/h2-7,10,13H,8-9,11H2,1H3,(H,20,21)(H2,22,23,24,27)/b5-2+
InChIKeyCYMOLUOXIMMCFW-GORDUTHDSA-N
XLogP1.90
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136596943) is 3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is C/C=C/C(=O)N1CCC(Nc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1.
What is the InChIKey of 3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CYMOLUOXIMMCFW-GORDUTHDSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-2-5-16(26)25-9-8-13(11-25)20-17-14-7-4-3-6-12(14)10-15(21-17)18-22-19(27)24-23-18/h2-7,10,13H,8-9,11H2,1H3,(H,20,21)(H2,22,23,24,27)/b5-2+.
What are the key properties of 3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 364.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136596943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).