[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone

C20H23ClN2O5 — CID 172665660

IUPAC[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2C[C@H]3C[C@@H](Oc4cccc(Cl)c4)[C@H](O)C[C@H]3C2)c1CO
InChIInChI=1S/C20H23ClN2O5/c1-11-16(10-24)19(22-28-11)20(26)23-8-12-5-17(25)18(6-13(12)9-23)27-15-4-2-3-14(21)7-15/h2-4,7,12-13,17-18,24-25H,5-6,8-10H2,1H3/t12-,13+,17+,18+/m0/s1
InChIKeyPGXCUDPOSVPGTO-QIZIZJAASA-N
MW406.87 g/mol
LogP2.42
Rot. Bonds4

About [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone

[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone (PubChem CID 172665660) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
PubChem CID172665660
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2C[C@H]3C[C@@H](Oc4cccc(Cl)c4)[C@H](O)C[C@H]3C2)c1CO
InChIInChI=1S/C20H23ClN2O5/c1-11-16(10-24)19(22-28-11)20(26)23-8-12-5-17(25)18(6-13(12)9-23)27-15-4-2-3-14(21)7-15/h2-4,7,12-13,17-18,24-25H,5-6,8-10H2,1H3/t12-,13+,17+,18+/m0/s1
InChIKeyPGXCUDPOSVPGTO-QIZIZJAASA-N
XLogP2.42
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 172665420
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-ethoxy-2-methylpropan-1-one
CID 172669628
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 172670290
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(dimethylamino)ethanone;formic acid
CID 172912657
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-benzimidazol-2-yl)methanone
CID 172668449
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone
CID 172660080
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912462
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172913052
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670027
1-[4-[[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]thiophen-2-yl]ethanone
CID 172660804
(3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661811
4-[[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 172674207

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone (CID 172665660) is [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone is Cc1onc(C(=O)N2C[C@H]3C[C@@H](Oc4cccc(Cl)c4)[C@H](O)C[C@H]3C2)c1CO.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The InChIKey is PGXCUDPOSVPGTO-QIZIZJAASA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-11-16(10-24)19(22-28-11)20(26)23-8-12-5-17(25)18(6-13(12)9-23)27-15-4-2-3-14(21)7-15/h2-4,7,12-13,17-18,24-25H,5-6,8-10H2,1H3/t12-,13+,17+,18+/m0/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone?
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone has a molecular weight of 406.87 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 172665660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).