[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone

C18H25N3O — CID 56866361

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3cnc(C(C)C)nc3C)C[C@@H]2C1
InChIInChI=1S/C18H25N3O/c1-11(2)17-19-8-16(13(4)20-17)18(22)21-9-14-6-5-12(3)7-15(14)10-21/h5,8,11,14-15H,6-7,9-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyIXDZSXIWIHEFSO-CABCVRRESA-N
MW299.42 g/mol
LogP3.34
Rot. Bonds2

About [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone (PubChem CID 56866361) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
PubChem CID56866361
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3cnc(C(C)C)nc3C)C[C@@H]2C1
InChIInChI=1S/C18H25N3O/c1-11(2)17-19-8-16(13(4)20-17)18(22)21-9-14-6-5-12(3)7-15(14)10-21/h5,8,11,14-15H,6-7,9-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyIXDZSXIWIHEFSO-CABCVRRESA-N
XLogP3.34
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone (CID 56866361) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone is CC1=CC[C@@H]2CN(C(=O)c3cnc(C(C)C)nc3C)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The InChIKey is IXDZSXIWIHEFSO-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N3O/c1-11(2)17-19-8-16(13(4)20-17)18(22)21-9-14-6-5-12(3)7-15(14)10-21/h5,8,11,14-15H,6-7,9-10H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone has a molecular weight of 299.42 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 56866361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).