1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone

C18H24N4O3S — CID 175641221

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone
SMILESCOCc1cn([C@@H]2C[C@@H]3CN(C(=O)Cc4ccsc4)C[C@@H]3C[C@H]2O)nn1
InChIInChI=1S/C18H24N4O3S/c1-25-10-15-9-22(20-19-15)16-5-13-7-21(8-14(13)6-17(16)23)18(24)4-12-2-3-26-11-12/h2-3,9,11,13-14,16-17,23H,4-8,10H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKeyBJPXWYNGKGAOEP-YALNPMBYSA-N
MW376.48 g/mol
LogP1.50
Rot. Bonds5

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone (PubChem CID 175641221) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone
PubChem CID175641221
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone
SMILESCOCc1cn([C@@H]2C[C@@H]3CN(C(=O)Cc4ccsc4)C[C@@H]3C[C@H]2O)nn1
InChIInChI=1S/C18H24N4O3S/c1-25-10-15-9-22(20-19-15)16-5-13-7-21(8-14(13)6-17(16)23)18(24)4-12-2-3-26-11-12/h2-3,9,11,13-14,16-17,23H,4-8,10H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKeyBJPXWYNGKGAOEP-YALNPMBYSA-N
XLogP1.50
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

[(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
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide
CID 172659521
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclobutylmethanone
CID 175643137
1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 91792162
1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 134713544
(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
1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone
CID 92595905
1-[1-(azetidin-3-yl)triazol-4-yl]-2-thiophen-3-ylethanone
CID 116590713
1-[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 156606635
(5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124731
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
4-(2-thiophen-3-ylacetyl)piperazine-1-sulfonamide
CID 61129944

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone (CID 175641221) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone is COCc1cn([C@@H]2C[C@@H]3CN(C(=O)Cc4ccsc4)C[C@@H]3C[C@H]2O)nn1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone?
The InChIKey is BJPXWYNGKGAOEP-YALNPMBYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-25-10-15-9-22(20-19-15)16-5-13-7-21(8-14(13)6-17(16)23)18(24)4-12-2-3-26-11-12/h2-3,9,11,13-14,16-17,23H,4-8,10H2,1H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone has a molecular weight of 376.48 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 175641221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).