[(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

C22H22ClN3O3 — CID 172668449

IUPAC[(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
SMILESO=C(c1nc2ccccc2[nH]1)N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H22ClN3O3/c23-15-4-3-5-16(10-15)29-20-9-14-12-26(11-13(14)8-19(20)27)22(28)21-24-17-6-1-2-7-18(17)25-21/h1-7,10,13-14,19-20,27H,8-9,11-12H2,(H,24,25)/t13-,14+,19+,20+/m0/s1
InChIKeyNCTHWOWOFJOLKZ-TUGJPZLJSA-N
MW411.89 g/mol
LogP3.51
Rot. Bonds3

About [(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

[(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 (PubChem CID 172668449) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 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]-(1H-benzimidazol-2-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]-(1H-benzimidazol-2-yl)methanone
PubChem CID172668449
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[(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
SMILESO=C(c1nc2ccccc2[nH]1)N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C22H22ClN3O3/c23-15-4-3-5-16(10-15)29-20-9-14-12-26(11-13(14)8-19(20)27)22(28)21-24-17-6-1-2-7-18(17)25-21/h1-7,10,13-14,19-20,27H,8-9,11-12H2,(H,24,25)/t13-,14+,19+,20+/m0/s1
InChIKeyNCTHWOWOFJOLKZ-TUGJPZLJSA-N
XLogP3.51
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-benzimidazol-2-yl)methanone
CID 172665087
[(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
[(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
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]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone
CID 172660080
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,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-1H-benzimidazol-2-yl)methanone
CID 57390145
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
1H-benzimidazol-2-yl-[(3R)-3-phenoxypiperidin-1-yl]methanone
CID 167892131
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride
CID 172912751
4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one
CID 172661193

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]-(1H-benzimidazol-2-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]-(1H-benzimidazol-2-yl)methanone (CID 172668449) is [(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.
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]-(1H-benzimidazol-2-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]-(1H-benzimidazol-2-yl)methanone is O=C(c1nc2ccccc2[nH]1)N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1.
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]-(1H-benzimidazol-2-yl)methanone?
The InChIKey is NCTHWOWOFJOLKZ-TUGJPZLJSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-15-4-3-5-16(10-15)29-20-9-14-12-26(11-13(14)8-19(20)27)22(28)21-24-17-6-1-2-7-18(17)25-21/h1-7,10,13-14,19-20,27H,8-9,11-12H2,(H,24,25)/t13-,14+,19+,20+/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]-(1H-benzimidazol-2-yl)methanone?
[(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 has a molecular weight of 411.89 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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]-(1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 172668449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).