(3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole

C24H27ClN4O — CID 171155900

IUPAC(3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1nccn1[C@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C[C@H]2C[C@@H]1Oc1ccccn1
InChIInChI=1S/C24H27ClN4O/c1-17-26-9-10-29(17)22-12-19-15-28(14-18-5-4-6-21(25)11-18)16-20(19)13-23(22)30-24-7-2-3-8-27-24/h2-11,19-20,22-23H,12-16H2,1H3/t19-,20+,22-,23-/m0/s1
InChIKeyFQICLJDPZPTCTB-MQFRRQCYSA-N
MW422.96 g/mol
LogP4.77
Rot. Bonds5

About (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 171155900) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID171155900
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name(3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1nccn1[C@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C[C@H]2C[C@@H]1Oc1ccccn1
InChIInChI=1S/C24H27ClN4O/c1-17-26-9-10-29(17)22-12-19-15-28(14-18-5-4-6-21(25)11-18)16-20(19)13-23(22)30-24-7-2-3-8-27-24/h2-11,19-20,22-23H,12-16H2,1H3/t19-,20+,22-,23-/m0/s1
InChIKeyFQICLJDPZPTCTB-MQFRRQCYSA-N
XLogP4.77
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-2-[(3-fluorophenyl)methyl]-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 171156176
(3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813155
(3aS,5S,6S,7aR)-2-benzyl-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155917
1-[(3aR,5S,6S,7aS)-2-[(3-fluorophenyl)methyl]-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156083
(3aS,5S,6S,7aR)-2-[(3-methoxyphenyl)methyl]-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155925
(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812976
2-[[(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
CID 171156152
1-[(3aR,5S,6S,7aS)-2-(pyridin-2-ylmethyl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156082
1-[(3aR,5S,6S,7aS)-6-pyridin-2-yloxy-2-(thiophen-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156072
(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172911221
4-[1-[(3-chlorophenyl)methyl]azetidin-3-yl]oxypyridine
CID 163353082
1-[(3aR,5S,6S,7aS)-6-pyrazin-2-yloxy-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156112

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 171155900) is (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cc1nccn1[C@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C[C@H]2C[C@@H]1Oc1ccccn1.
What is the InChIKey of (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is FQICLJDPZPTCTB-MQFRRQCYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-17-26-9-10-29(17)22-12-19-15-28(14-18-5-4-6-21(25)11-18)16-20(19)13-23(22)30-24-7-2-3-8-27-24/h2-11,19-20,22-23H,12-16H2,1H3/t19-,20+,22-,23-/m0/s1.
What are the key properties of (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 422.96 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aS)-2-[(3-chlorophenyl)methyl]-5-(2-methylimidazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 171155900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).