1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one

C17H28N2O4 — CID 131910285

IUPAC1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C17H28N2O4/c20-14-8-12-10-19(11-13(12)9-15(14)21)17(23)5-7-18-6-3-1-2-4-16(18)22/h12-15,20-21H,1-11H2/t12-,13+,14+,15-
InChIKeyXWJKLEREKRNDDG-PYHGIMPFSA-N
MW324.42 g/mol
LogP0.37
Rot. Bonds3

About 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one

1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one (PubChem CID 131910285) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one
PubChem CID131910285
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C17H28N2O4/c20-14-8-12-10-19(11-13(12)9-15(14)21)17(23)5-7-18-6-3-1-2-4-16(18)22/h12-15,20-21H,1-11H2/t12-,13+,14+,15-
InChIKeyXWJKLEREKRNDDG-PYHGIMPFSA-N
XLogP0.37
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one with MolForge

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Related Compounds

rac-(3aR,5R,6S,7aS)-2-[1-(cyclobutylcarbonyl)piperidin-4-yl]octahydro-1H-isoindole-5,6-diol
CID 132423598
1-(cyclopropylmethyl)-5-[rac-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]azepan-2-one formate
CID 134703034
5-{[rel-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-1-isopropyl-2-piperidinone
CID 138807904
5-{[rel-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-1-methyl-2-piperidinone formate
CID 139599469
5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one;formic acid
CID 154913932

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one (CID 131910285) is 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one is O=C1CCCCCN1CCC(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is XWJKLEREKRNDDG-PYHGIMPFSA-N. The full InChI is InChI=1S/C17H28N2O4/c20-14-8-12-10-19(11-13(12)9-15(14)21)17(23)5-7-18-6-3-1-2-4-16(18)22/h12-15,20-21H,1-11H2/t12-,13+,14+,15-.
What are the key properties of 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one?
1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 324.42 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 131910285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).