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

C19H22N6O2 — CID 139208705

IUPAC5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
SMILESC/C=C/C(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3ccccc23)C1
InChIInChI=1S/C19H22N6O2/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/h2-7,10,13,18,23H,8-9,11H2,1H3,(H,20,21)(H2,22,24,27)/b5-2+/t13-,18?/m0/s1
InChIKeyBTULWBVSWXUQIG-UVCWEHEOSA-N
MW366.43 g/mol
LogP1.64
Rot. Bonds4

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

5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one (PubChem CID 139208705) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
PubChem CID139208705
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
SMILESC/C=C/C(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3ccccc23)C1
InChIInChI=1S/C19H22N6O2/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/h2-7,10,13,18,23H,8-9,11H2,1H3,(H,20,21)(H2,22,24,27)/b5-2+/t13-,18?/m0/s1
InChIKeyBTULWBVSWXUQIG-UVCWEHEOSA-N
XLogP1.64
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.64
H-Bond Donors ≤ 54
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 5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one (CID 139208705) is 5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one is C/C=C/C(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3ccccc23)C1.
What is the InChIKey of 5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The InChIKey is BTULWBVSWXUQIG-UVCWEHEOSA-N. The full InChI is InChI=1S/C19H22N6O2/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/h2-7,10,13,18,23H,8-9,11H2,1H3,(H,20,21)(H2,22,24,27)/b5-2+/t13-,18?/m0/s1.
What are the key properties of 5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one has a molecular weight of 366.43 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[(3S)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 139208705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).