1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

C16H21N3O3 — CID 91796498

IUPAC1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCC1=CC[C@@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C[C@@H]2C1
InChIInChI=1S/C16H21N3O3/c1-10-3-4-12-7-18(8-13(12)5-10)14(20)9-19-6-11(2)15(21)17-16(19)22/h3,6,12-13H,4-5,7-9H2,1-2H3,(H,17,21,22)/t12-,13+/m1/s1
InChIKeyACJYENPGXNZODX-OLZOCXBDSA-N
MW303.36 g/mol
LogP0.66
Rot. Bonds2

About 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 91796498) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
PubChem CID91796498
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCC1=CC[C@@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C[C@@H]2C1
InChIInChI=1S/C16H21N3O3/c1-10-3-4-12-7-18(8-13(12)5-10)14(20)9-19-6-11(2)15(21)17-16(19)22/h3,6,12-13H,4-5,7-9H2,1-2H3,(H,17,21,22)/t12-,13+/m1/s1
InChIKeyACJYENPGXNZODX-OLZOCXBDSA-N
XLogP0.66
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione 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-[2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 77097531
1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
CID 133110656
1-[2-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 126450682
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155501519
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
5-methyl-1-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 70783415
5-methyl-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]pyrimidine-2,4-dione
CID 53299297
5-bromo-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 146123254
methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate
CID 70754809
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
5-methyl-1-[2-oxo-2-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]pyrimidine-2,4-dione
CID 170510152
N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 72919470

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (CID 91796498) is 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is CC1=CC[C@@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C[C@@H]2C1.
What is the InChIKey of 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ACJYENPGXNZODX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-10-3-4-12-7-18(8-13(12)5-10)14(20)9-19-6-11(2)15(21)17-16(19)22/h3,6,12-13H,4-5,7-9H2,1-2H3,(H,17,21,22)/t12-,13+/m1/s1.
What are the key properties of 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 303.36 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 91796498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).