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

C22H26ClN3O2 — CID 172674207

IUPAC4-[[(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
SMILESCc1c(CN2C[C@H]3C[C@@H](Oc4cccc(Cl)c4)[C@H](O)C[C@H]3C2)cc(C#N)n1C
InChIInChI=1S/C22H26ClN3O2/c1-14-15(6-19(10-24)25(14)2)11-26-12-16-7-21(27)22(8-17(16)13-26)28-20-5-3-4-18(23)9-20/h3-6,9,16-17,21-22,27H,7-8,11-13H2,1-2H3/t16-,17+,21+,22+/m0/s1
InChIKeyYIWAKOKFSKOPTH-LFWOZUSOSA-N
MW399.92 g/mol
LogP3.51
Rot. Bonds4

About 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

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 (PubChem CID 172674207) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID172674207
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name4-[[(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
SMILESCc1c(CN2C[C@H]3C[C@@H](Oc4cccc(Cl)c4)[C@H](O)C[C@H]3C2)cc(C#N)n1C
InChIInChI=1S/C22H26ClN3O2/c1-14-15(6-19(10-24)25(14)2)11-26-12-16-7-21(27)22(8-17(16)13-26)28-20-5-3-4-18(23)9-20/h3-6,9,16-17,21-22,27H,7-8,11-13H2,1-2H3/t16-,17+,21+,22+/m0/s1
InChIKeyYIWAKOKFSKOPTH-LFWOZUSOSA-N
XLogP3.51
TPSA61.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CN2C[C@H]3C[C@@H](Oc4cccc(Cl)c4)[C@H](O)C[C@H]3C2)cc(C#N)n1C.
What is the InChIKey of 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?
The InChIKey is YIWAKOKFSKOPTH-LFWOZUSOSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-14-15(6-19(10-24)25(14)2)11-26-12-16-7-21(27)22(8-17(16)13-26)28-20-5-3-4-18(23)9-20/h3-6,9,16-17,21-22,27H,7-8,11-13H2,1-2H3/t16-,17+,21+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 399.92 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172674207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).