(4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione

C11H19N3O3 — CID 138711851

IUPAC(4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione
SMILESCCCN1C[C@@H]2CN(O)C(=O)N(CC)[C@@H]2C1=O
InChIInChI=1S/C11H19N3O3/c1-3-5-12-6-8-7-14(17)11(16)13(4-2)9(8)10(12)15/h8-9,17H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyYXICKPULFCABJL-BDAKNGLRSA-N
MW241.29 g/mol
LogP0.37
Rot. Bonds3

About (4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione

(4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione (PubChem CID 138711851) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is (4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name(4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione
PubChem CID138711851
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name(4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione
SMILESCCCN1C[C@@H]2CN(O)C(=O)N(CC)[C@@H]2C1=O
InChIInChI=1S/C11H19N3O3/c1-3-5-12-6-8-7-14(17)11(16)13(4-2)9(8)10(12)15/h8-9,17H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyYXICKPULFCABJL-BDAKNGLRSA-N
XLogP0.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S,8R)-9-hydroxysulfanyloxy-4-propyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
CID 134383495
(3aS,6aR)-5-propyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 131858735
(4S,4aR,7S,7aR)-4,7-dimethyl-2-propyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridin-1-one
CID 58725660
(3R,4R,5R)-1-butyl-3,4,5-trihydroxypiperidin-2-one
CID 101481394
1,3-diethyl-4-prop-1-en-2-ylimidazolidin-2-one
CID 102351239
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
1-hydroxy-3,4-dimethylimidazolidin-2-one
CID 154468014
ethyl 2,4-dioxo-1-propylpyrrolidine-3-carboxylate
CID 14074904
1-ethyl-3,5-dihydroxyimidazolidine-2,4-dione
CID 66586311
6-amino-1-ethyl-3-propyl-1,3-diazinane-2,4-dione
CID 76845555
3-cyclopropyl-1-propylpiperazine-2,5-dione
CID 64879619
diethyl 2-[4-(bromomethyl)-2-oxo-1-propylpyrrolidin-3-yl]propanedioate
CID 102224324

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione?
The IUPAC name of (4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione (CID 138711851) is (4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione.
What is the SMILES notation for (4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione?
The canonical SMILES for (4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione is CCCN1C[C@@H]2CN(O)C(=O)N(CC)[C@@H]2C1=O.
What is the InChIKey of (4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione?
The InChIKey is YXICKPULFCABJL-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-3-5-12-6-8-7-14(17)11(16)13(4-2)9(8)10(12)15/h8-9,17H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione?
(4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione has a molecular weight of 241.29 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-ethyl-3-hydroxy-6-propyl-4,4a,5,7a-tetrahydropyrrolo[3,4-d]pyrimidine-2,7-dione is sourced from PubChem (CID 138711851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).