(3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C21H25N5O2S — CID 176504492

IUPAC(3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1cccc(CN2C[C@H]3C[C@@H](n4cc(-c5ccsc5)nn4)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C21H25N5O2S/c1-28-21-4-2-3-17(22-21)11-25-9-15-7-19(20(27)8-16(15)10-25)26-12-18(23-24-26)14-5-6-29-13-14/h2-6,12-13,15-16,19-20,27H,7-11H2,1H3/t15-,16+,19-,20-/m1/s1
InChIKeyIKZOKAAMWQBSRR-WOUAJJJCSA-N
MW411.53 g/mol
LogP2.85
Rot. Bonds5

About (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 176504492) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID176504492
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1cccc(CN2C[C@H]3C[C@@H](n4cc(-c5ccsc5)nn4)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C21H25N5O2S/c1-28-21-4-2-3-17(22-21)11-25-9-15-7-19(20(27)8-16(15)10-25)26-12-18(23-24-26)14-5-6-29-13-14/h2-6,12-13,15-16,19-20,27H,7-11H2,1H3/t15-,16+,19-,20-/m1/s1
InChIKeyIKZOKAAMWQBSRR-WOUAJJJCSA-N
XLogP2.85
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol 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

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2-methoxy-6-(piperidin-1-ylmethyl)pyridine
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(3R)-1-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazine
CID 104975727
1-[1-[(6-methoxy-2-pyridinyl)methyl]piperidin-4-yl]ethanamine
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2-[(3-chloropiperidin-1-yl)methyl]-6-methoxypyridine
CID 63984943
(4R,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 165425706
methyl 4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 112632824
1-benzyl-4-[(6-methoxy-2-pyridinyl)methyl]piperazine
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N'-hydroxy-4-[(6-methoxy-2-pyridinyl)methyl]morpholine-2-carboximidamide
CID 79680423
(1S,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910832
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172664274

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 176504492) is (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1cccc(CN2C[C@H]3C[C@@H](n4cc(-c5ccsc5)nn4)[C@H](O)C[C@H]3C2)n1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is IKZOKAAMWQBSRR-WOUAJJJCSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-28-21-4-2-3-17(22-21)11-25-9-15-7-19(20(27)8-16(15)10-25)26-12-18(23-24-26)14-5-6-29-13-14/h2-6,12-13,15-16,19-20,27H,7-11H2,1H3/t15-,16+,19-,20-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 411.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(6-methoxy-2-pyridinyl)methyl]-6-(4-thiophen-3-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 176504492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).