5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one

C18H20N6O2 — CID 139208698

IUPAC5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
SMILESC=CC(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3ccccc23)C1
InChIInChI=1S/C18H20N6O2/c1-2-15(25)24-8-7-12(10-24)19-16-13-6-4-3-5-11(13)9-14(20-16)17-21-18(26)23-22-17/h2-6,9,12,17,22H,1,7-8,10H2,(H,19,20)(H2,21,23,26)/t12-,17?/m0/s1
InChIKeyXFGPZKICEZNJQR-WHUIICBVSA-N
MW352.40 g/mol
LogP1.25
Rot. Bonds4

About 5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one

5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one (PubChem CID 139208698) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
PubChem CID139208698
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
SMILESC=CC(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3ccccc23)C1
InChIInChI=1S/C18H20N6O2/c1-2-15(25)24-8-7-12(10-24)19-16-13-6-4-3-5-11(13)9-14(20-16)17-21-18(26)23-22-17/h2-6,9,12,17,22H,1,7-8,10H2,(H,19,20)(H2,21,23,26)/t12-,17?/m0/s1
InChIKeyXFGPZKICEZNJQR-WHUIICBVSA-N
XLogP1.25
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.25
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-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one (CID 139208698) is 5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one is C=CC(=O)N1CC[C@H](Nc2nc(C3NNC(=O)N3)cc3ccccc23)C1.
What is the InChIKey of 5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The InChIKey is XFGPZKICEZNJQR-WHUIICBVSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-2-15(25)24-8-7-12(10-24)19-16-13-6-4-3-5-11(13)9-14(20-16)17-21-18(26)23-22-17/h2-6,9,12,17,22H,1,7-8,10H2,(H,19,20)(H2,21,23,26)/t12-,17?/m0/s1.
What are the key properties of 5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
5-[1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one has a molecular weight of 352.40 g/mol, XLogP of 1.25, 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-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 139208698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).