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

C18H30N2O3 — CID 134703034

IUPAC5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one
SMILESO=C1CCC(N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCN1CC1CC1
InChIInChI=1S/C18H30N2O3/c21-16-7-13-10-20(11-14(13)8-17(16)22)15-3-4-18(23)19(6-5-15)9-12-1-2-12/h12-17,21-22H,1-11H2/t13-,14+,15?,16+,17-
InChIKeyZLGIGWKNBOEKPW-GIIYMVLFSA-N
MW322.45 g/mol
LogP0.84
Rot. Bonds3

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

5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one (PubChem CID 134703034) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one.

Molecular Properties

Compound Name5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one
PubChem CID134703034
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one
SMILESO=C1CCC(N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCN1CC1CC1
InChIInChI=1S/C18H30N2O3/c21-16-7-13-10-20(11-14(13)8-17(16)22)15-3-4-18(23)19(6-5-15)9-12-1-2-12/h12-17,21-22H,1-11H2/t13-,14+,15?,16+,17-
InChIKeyZLGIGWKNBOEKPW-GIIYMVLFSA-N
XLogP0.84
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-{3-[rac-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-3-oxopropyl}azepan-2-one
CID 131910285
rac-(3aR,5R,6S,7aS)-2-[1-(cyclobutylcarbonyl)piperidin-4-yl]octahydro-1H-isoindole-5,6-diol
CID 132423598
5-{[rel-(3aR,5R,6S,7aS)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-1-isopropyl-2-piperidinone
CID 138807904
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 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one?
The IUPAC name of 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one (CID 134703034) is 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one.
What is the SMILES notation for 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one?
The canonical SMILES for 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one is O=C1CCC(N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)CCN1CC1CC1.
What is the InChIKey of 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one?
The InChIKey is ZLGIGWKNBOEKPW-GIIYMVLFSA-N. The full InChI is InChI=1S/C18H30N2O3/c21-16-7-13-10-20(11-14(13)8-17(16)22)15-3-4-18(23)19(6-5-15)9-12-1-2-12/h12-17,21-22H,1-11H2/t13-,14+,15?,16+,17-.
What are the key properties of 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one?
5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one has a molecular weight of 322.45 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-(cyclopropylmethyl)azepan-2-one is sourced from PubChem (CID 134703034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).