5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one

C19H22N6O3 — CID 139208718

IUPAC5-[8-methoxy-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)cc3cccc(OC)c23)C1
InChIInChI=1S/C19H22N6O3/c1-3-15(26)25-8-7-12(10-25)20-18-16-11(5-4-6-14(16)28-2)9-13(21-18)17-22-19(27)24-23-17/h3-6,9,12,17,23H,1,7-8,10H2,2H3,(H,20,21)(H2,22,24,27)/t12-,17?/m0/s1
InChIKeyJSJOFLTUOMRASQ-WHUIICBVSA-N
MW382.42 g/mol
LogP1.26
Rot. Bonds5

About 5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one

5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one (PubChem CID 139208718) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one
PubChem CID139208718
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name5-[8-methoxy-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)cc3cccc(OC)c23)C1
InChIInChI=1S/C19H22N6O3/c1-3-15(26)25-8-7-12(10-25)20-18-16-11(5-4-6-14(16)28-2)9-13(21-18)17-22-19(27)24-23-17/h3-6,9,12,17,23H,1,7-8,10H2,2H3,(H,20,21)(H2,22,24,27)/t12-,17?/m0/s1
InChIKeyJSJOFLTUOMRASQ-WHUIICBVSA-N
XLogP1.26
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764843
[2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate
CID 135204448
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
1-[4-[5-(2-fluoro-6-methoxyphenyl)indazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 155667197
1-[3-[[8-[3-(2-fluorophenoxy)propyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 129073281
1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166666956
1-[(3R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156807395
3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide
CID 159384220
3-[4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1,5-naphthyridin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136994319
1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 167131582
1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166410765
cyclopentyl-[3-[(8-methoxy-2-methylquinolin-4-yl)amino]pyrrolidin-1-yl]methanone
CID 133369295

Frequently Asked Questions

What is the IUPAC name of 5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one (CID 139208718) is 5-[8-methoxy-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-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-[8-methoxy-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)cc3cccc(OC)c23)C1.
What is the InChIKey of 5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
The InChIKey is JSJOFLTUOMRASQ-WHUIICBVSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-3-15(26)25-8-7-12(10-25)20-18-16-11(5-4-6-14(16)28-2)9-13(21-18)17-22-19(27)24-23-17/h3-6,9,12,17,23H,1,7-8,10H2,2H3,(H,20,21)(H2,22,24,27)/t12-,17?/m0/s1.
What are the key properties of 5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one?
5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one has a molecular weight of 382.42 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-methoxy-1-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]isoquinolin-3-yl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 139208718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).