[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone

C21H24N6O2 — CID 110203974

IUPAC[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)c1nccc3ccccc13)CC2
InChIInChI=1S/C21H24N6O2/c1-25-13-15(28)12-17(25)20-24-23-18-7-9-26(10-11-27(18)20)21(29)19-16-5-3-2-4-14(16)6-8-22-19/h2-6,8,15,17,28H,7,9-13H2,1H3/t15-,17+/m1/s1
InChIKeyAJIYFRINEYQVJG-WBVHZDCISA-N
MW392.46 g/mol
LogP1.26
Rot. Bonds2

About [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone

[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone (PubChem CID 110203974) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone
PubChem CID110203974
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone
SMILESCN1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)c1nccc3ccccc13)CC2
InChIInChI=1S/C21H24N6O2/c1-25-13-15(28)12-17(25)20-24-23-18-7-9-26(10-11-27(18)20)21(29)19-16-5-3-2-4-14(16)6-8-22-19/h2-6,8,15,17,28H,7,9-13H2,1H3/t15-,17+/m1/s1
InChIKeyAJIYFRINEYQVJG-WBVHZDCISA-N
XLogP1.26
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone with MolForge

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Related Compounds

1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenylethanone
CID 110203986
1-[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(1H-indol-3-yl)ethanone
CID 154582069
[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-quinolin-6-ylmethanone
CID 110203935
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
isoquinolin-1-yl-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193628
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
isoquinolin-1-yl-[(3R)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 92625184
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 6733703
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122336718
[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(6-methoxy-3-pyridinyl)methanone
CID 110203931
1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
CID 60602385

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone (CID 110203974) is [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone is CN1C[C@H](O)C[C@H]1c1nnc2n1CCN(C(=O)c1nccc3ccccc13)CC2.
What is the InChIKey of [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone?
The InChIKey is AJIYFRINEYQVJG-WBVHZDCISA-N. The full InChI is InChI=1S/C21H24N6O2/c1-25-13-15(28)12-17(25)20-24-23-18-7-9-26(10-11-27(18)20)21(29)19-16-5-3-2-4-14(16)6-8-22-19/h2-6,8,15,17,28H,7,9-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone?
[3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone has a molecular weight of 392.46 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 110203974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).