(7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C16H15N3O4 — CID 99779506

IUPAC(7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESC[C@H]1CCN2C(=O)N(c3ccc4c(c3)C(=O)NC4=O)C(=O)[C@@H]2C1
InChIInChI=1S/C16H15N3O4/c1-8-4-5-18-12(6-8)15(22)19(16(18)23)9-2-3-10-11(7-9)14(21)17-13(10)20/h2-3,7-8,12H,4-6H2,1H3,(H,17,20,21)/t8-,12-/m0/s1
InChIKeyNBGRCDSNAPVXTB-UFBFGSQYSA-N
MW313.31 g/mol
LogP1.14
Rot. Bonds1

About (7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

(7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 99779506) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is (7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name(7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID99779506
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name(7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESC[C@H]1CCN2C(=O)N(c3ccc4c(c3)C(=O)NC4=O)C(=O)[C@@H]2C1
InChIInChI=1S/C16H15N3O4/c1-8-4-5-18-12(6-8)15(22)19(16(18)23)9-2-3-10-11(7-9)14(21)17-13(10)20/h2-3,7-8,12H,4-6H2,1H3,(H,17,20,21)/t8-,12-/m0/s1
InChIKeyNBGRCDSNAPVXTB-UFBFGSQYSA-N
XLogP1.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7R,8aS)-7-methyl-2-pyridin-3-yl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 100638388
2-(4-aminophenyl)-7-ethyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 114430618
2-(3,5-dichlorophenyl)-7-ethyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 107653887
5-[4-(hydroxymethyl)piperidin-1-yl]isoindole-1,3-dione
CID 175936887
2-(3-chloro-4-methylphenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564457
1-[(7R,8aS)-2-(3-fluorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
CID 162813528
1-(4-methylphenyl)-3-[2-(4-methylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]urea
CID 3759076
5-pyrrol-1-ylisoindole-1,3-dione
CID 43394964
N-[2-(3,4-dichlorophenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]cyclopentanecarboxamide
CID 74509211
(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 93242728
2-chloro-8-methyl-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 114426901
1-[2-(3,5-dimethoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
CID 3578583

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of (7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 99779506) is (7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for (7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for (7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is C[C@H]1CCN2C(=O)N(c3ccc4c(c3)C(=O)NC4=O)C(=O)[C@@H]2C1.
What is the InChIKey of (7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is NBGRCDSNAPVXTB-UFBFGSQYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-8-4-5-18-12(6-8)15(22)19(16(18)23)9-2-3-10-11(7-9)14(21)17-13(10)20/h2-3,7-8,12H,4-6H2,1H3,(H,17,20,21)/t8-,12-/m0/s1.
What are the key properties of (7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
(7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 313.31 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-2-(1,3-dioxoisoindol-5-yl)-7-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 99779506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).