3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide

C18H19N5O3 — CID 9440861

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1nnc2ccccn12
InChIInChI=1S/C18H19N5O3/c24-16(19-11-15-21-20-14-7-3-4-9-22(14)15)8-10-23-17(25)12-5-1-2-6-13(12)18(23)26/h1-4,7,9,12-13H,5-6,8,10-11H2,(H,19,24)/t12-,13-/m0/s1
InChIKeyXLBXQQFZOXRQRY-STQMWFEESA-N
MW353.38 g/mol
LogP0.69
Rot. Bonds5

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide (PubChem CID 9440861) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
PubChem CID9440861
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1nnc2ccccn12
InChIInChI=1S/C18H19N5O3/c24-16(19-11-15-21-20-14-7-3-4-9-22(14)15)8-10-23-17(25)12-5-1-2-6-13(12)18(23)26/h1-4,7,9,12-13H,5-6,8,10-11H2,(H,19,24)/t12-,13-/m0/s1
InChIKeyXLBXQQFZOXRQRY-STQMWFEESA-N
XLogP0.69
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-1-pyridinyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 78866152
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CID 51510547
4-oxo-4-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 40709596
3-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 71998225
3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 71829558
2-cyclopent-2-en-1-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 47008777
2-methyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]cyclopropane-1-carboxamide
CID 46448936
2-cyclohexyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 39761250
3-(tert-butylamino)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 61274592
3-(4-bromoindol-1-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 71706479
4-(2-oxo-1,3-benzoxazol-3-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 9021135
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide
CID 98273936

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide (CID 9440861) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCc1nnc2ccccn12.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
The InChIKey is XLBXQQFZOXRQRY-STQMWFEESA-N. The full InChI is InChI=1S/C18H19N5O3/c24-16(19-11-15-21-20-14-7-3-4-9-22(14)15)8-10-23-17(25)12-5-1-2-6-13(12)18(23)26/h1-4,7,9,12-13H,5-6,8,10-11H2,(H,19,24)/t12-,13-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide has a molecular weight of 353.38 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 9440861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).