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

C21H24N2O3 — CID 56918819

IUPAC[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
SMILESCc1nccc(-c2ccccc2)c1C(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H24N2O3/c1-13-20(17(7-8-22-13)14-5-3-2-4-6-14)21(26)23-11-15-9-18(24)19(25)10-16(15)12-23/h2-8,15-16,18-19,24-25H,9-12H2,1H3/t15-,16+,18+,19-
InChIKeyHUXMIWAJZHNJQA-XHVUQVIVSA-N
MW352.43 g/mol
LogP2.26
Rot. Bonds2

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

[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone (PubChem CID 56918819) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
PubChem CID56918819
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
SMILESCc1nccc(-c2ccccc2)c1C(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H24N2O3/c1-13-20(17(7-8-22-13)14-5-3-2-4-6-14)21(26)23-11-15-9-18(24)19(25)10-16(15)12-23/h2-8,15-16,18-19,24-25H,9-12H2,1H3/t15-,16+,18+,19-
InChIKeyHUXMIWAJZHNJQA-XHVUQVIVSA-N
XLogP2.26
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
The IUPAC name of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone (CID 56918819) is [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
The canonical SMILES for [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone is Cc1nccc(-c2ccccc2)c1C(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
The InChIKey is HUXMIWAJZHNJQA-XHVUQVIVSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13-20(17(7-8-22-13)14-5-3-2-4-6-14)21(26)23-11-15-9-18(24)19(25)10-16(15)12-23/h2-8,15-16,18-19,24-25H,9-12H2,1H3/t15-,16+,18+,19-.
What are the key properties of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone has a molecular weight of 352.43 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone is sourced from PubChem (CID 56918819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).