[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone

C20H23N3O3 — CID 56871990

IUPAC[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c(-c2ccccc2)n1
InChIInChI=1S/C20H23N3O3/c1-12-21-9-16(19(22-12)13-5-3-2-4-6-13)20(26)23-10-14-7-17(24)18(25)8-15(14)11-23/h2-6,9,14-15,17-18,24-25H,7-8,10-11H2,1H3/t14-,15+,17-,18-/m0/s1
InChIKeyUURHZGNKBNYDEV-MVJTYMMSSA-N
MW353.42 g/mol
LogP1.66
Rot. Bonds2

About [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone

[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone (PubChem CID 56871990) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
PubChem CID56871990
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c(-c2ccccc2)n1
InChIInChI=1S/C20H23N3O3/c1-12-21-9-16(19(22-12)13-5-3-2-4-6-13)20(26)23-10-14-7-17(24)18(25)8-15(14)11-23/h2-6,9,14-15,17-18,24-25H,7-8,10-11H2,1H3/t14-,15+,17-,18-/m0/s1
InChIKeyUURHZGNKBNYDEV-MVJTYMMSSA-N
XLogP1.66
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone (CID 56871990) is [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c(-c2ccccc2)n1.
What is the InChIKey of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
The InChIKey is UURHZGNKBNYDEV-MVJTYMMSSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12-21-9-16(19(22-12)13-5-3-2-4-6-13)20(26)23-10-14-7-17(24)18(25)8-15(14)11-23/h2-6,9,14-15,17-18,24-25H,7-8,10-11H2,1H3/t14-,15+,17-,18-/m0/s1.
What are the key properties of [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone has a molecular weight of 353.42 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 56871990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).