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

C21H23N5O2S — CID 175646200

IUPAC[(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3ccsc3)C[C@H]2C[C@H]1n1cc(-c2ccccn2)nn1
InChIInChI=1S/C21H23N5O2S/c1-28-20-9-16-11-25(21(27)14-5-7-29-13-14)10-15(16)8-19(20)26-12-18(23-24-26)17-4-2-3-6-22-17/h2-7,12-13,15-16,19-20H,8-11H2,1H3/t15-,16+,19-,20-/m1/s1
InChIKeyTVIBYGKNQKFGGW-WOUAJJJCSA-N
MW409.52 g/mol
LogP3.14
Rot. Bonds4

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

[(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone (PubChem CID 175646200) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone
PubChem CID175646200
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name[(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3ccsc3)C[C@H]2C[C@H]1n1cc(-c2ccccn2)nn1
InChIInChI=1S/C21H23N5O2S/c1-28-20-9-16-11-25(21(27)14-5-7-29-13-14)10-15(16)8-19(20)26-12-18(23-24-26)17-4-2-3-6-22-17/h2-7,12-13,15-16,19-20H,8-11H2,1H3/t15-,16+,19-,20-/m1/s1
InChIKeyTVIBYGKNQKFGGW-WOUAJJJCSA-N
XLogP3.14
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-thiophen-3-ylmethanone
CID 86264982
[(3aR,5R,6R,7aS)-5-methoxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(furan-3-yl)methanone
CID 175641066
[(3aR,5R,6R,7aS)-5-methoxy-6-[4-(2-methoxyphenyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-1H-pyrazol-5-yl)methanone
CID 176504581
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897
1-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 176505202
6-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-phenyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-methylpyridine-3-carboxamide
CID 176500108
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 172655558
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone
CID 176505645
[(1S,3R,4R)-3-iodo-4-(4-pyridin-2-yltriazol-1-yl)cyclopentyl]methanol
CID 24740445
4-[(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-4-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]furo[3,2-c]pyridine
CID 176504481
[(3aS,5R,6R,7aR)-5-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 176502302
N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide
CID 146070105

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone (CID 175646200) is [(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone is CO[C@@H]1C[C@H]2CN(C(=O)c3ccsc3)C[C@H]2C[C@H]1n1cc(-c2ccccn2)nn1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone?
The InChIKey is TVIBYGKNQKFGGW-WOUAJJJCSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-28-20-9-16-11-25(21(27)14-5-7-29-13-14)10-15(16)8-19(20)26-12-18(23-24-26)17-4-2-3-6-22-17/h2-7,12-13,15-16,19-20H,8-11H2,1H3/t15-,16+,19-,20-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone?
[(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone has a molecular weight of 409.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-methoxy-6-(4-pyridin-2-yltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 175646200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).