3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one

C20H28N2O5 — CID 170513102

IUPAC3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one
SMILESCc1cc(C2CCCNC2)oc(=O)c1C(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H28N2O5/c1-11-5-17(12-3-2-4-21-8-12)27-20(26)18(11)19(25)22-9-13-6-15(23)16(24)7-14(13)10-22/h5,12-16,21,23-24H,2-4,6-10H2,1H3/t12?,13-,14+,15+,16-
InChIKeyQJJOXFFWZDWVMP-ANMDTKTJSA-N
MW376.45 g/mol
LogP0.62
Rot. Bonds2

About 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one

3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one (PubChem CID 170513102) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one.

Molecular Properties

Compound Name3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one
PubChem CID170513102
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one
SMILESCc1cc(C2CCCNC2)oc(=O)c1C(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H28N2O5/c1-11-5-17(12-3-2-4-21-8-12)27-20(26)18(11)19(25)22-9-13-6-15(23)16(24)7-14(13)10-22/h5,12-16,21,23-24H,2-4,6-10H2,1H3/t12?,13-,14+,15+,16-
InChIKeyQJJOXFFWZDWVMP-ANMDTKTJSA-N
XLogP0.62
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one?
The IUPAC name of 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one (CID 170513102) is 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one.
What is the SMILES notation for 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one?
The canonical SMILES for 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one is Cc1cc(C2CCCNC2)oc(=O)c1C(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1.
What is the InChIKey of 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one?
The InChIKey is QJJOXFFWZDWVMP-ANMDTKTJSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-11-5-17(12-3-2-4-21-8-12)27-20(26)18(11)19(25)22-9-13-6-15(23)16(24)7-14(13)10-22/h5,12-16,21,23-24H,2-4,6-10H2,1H3/t12?,13-,14+,15+,16-.
What are the key properties of 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one?
3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one has a molecular weight of 376.45 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-piperidin-3-ylpyran-2-one is sourced from PubChem (CID 170513102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).