N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C21H25ClN2O3 — CID 172668333

IUPACN-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(-c4cccc(Cl)c4)o3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C21H25ClN2O3/c1-13(25)23-19-8-15-10-24(11-16(15)9-20(19)26)12-18-5-6-21(27-18)14-3-2-4-17(22)7-14/h2-7,15-16,19-20,26H,8-12H2,1H3,(H,23,25)/t15-,16+,19-,20-/m1/s1
InChIKeyJLTZUJNVLWSITJ-WOUAJJJCSA-N
MW388.90 g/mol
LogP3.31
Rot. Bonds4

About N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172668333) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172668333
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(-c4cccc(Cl)c4)o3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C21H25ClN2O3/c1-13(25)23-19-8-15-10-24(11-16(15)9-20(19)26)12-18-5-6-21(27-18)14-3-2-4-17(22)7-14/h2-7,15-16,19-20,26H,8-12H2,1H3,(H,23,25)/t15-,16+,19-,20-/m1/s1
InChIKeyJLTZUJNVLWSITJ-WOUAJJJCSA-N
XLogP3.31
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172668333) is N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(-c4cccc(Cl)c4)o3)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is JLTZUJNVLWSITJ-WOUAJJJCSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-13(25)23-19-8-15-10-24(11-16(15)9-20(19)26)12-18-5-6-21(27-18)14-3-2-4-17(22)7-14/h2-7,15-16,19-20,26H,8-12H2,1H3,(H,23,25)/t15-,16+,19-,20-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 388.90 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172668333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).