[(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

C21H30N4O4 — CID 176502302

IUPAC[(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
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3cc(C)oc3C)C[C@H]2C[C@H]1n1cc(C(C)(C)O)nn1
InChIInChI=1S/C21H30N4O4/c1-12-6-16(13(2)29-12)20(26)24-9-14-7-17(18(28-5)8-15(14)10-24)25-11-19(22-23-25)21(3,4)27/h6,11,14-15,17-18,27H,7-10H2,1-5H3/t14-,15+,17-,18-/m1/s1
InChIKeyJTKWQXONEGCENL-CYGHRXIMSA-N
MW402.50 g/mol
LogP2.45
Rot. Bonds4

About [(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

[(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 (PubChem CID 176502302) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176502302
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name[(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
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3cc(C)oc3C)C[C@H]2C[C@H]1n1cc(C(C)(C)O)nn1
InChIInChI=1S/C21H30N4O4/c1-12-6-16(13(2)29-12)20(26)24-9-14-7-17(18(28-5)8-15(14)10-24)25-11-19(22-23-25)21(3,4)27/h6,11,14-15,17-18,27H,7-10H2,1-5H3/t14-,15+,17-,18-/m1/s1
InChIKeyJTKWQXONEGCENL-CYGHRXIMSA-N
XLogP2.45
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

2-[1-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(3-methylpyrazin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]triazol-4-yl]propan-2-ol
CID 176503276
[(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 176505206
[(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-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 176503502
[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 126901167
(2R,3aS,6aS)-5-(2,5-dimethylfuran-3-carbonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97386942
2-[1-[(3aS,5R,6R,7aR)-2-(5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]triazol-4-yl]propan-2-ol
CID 176501593
[(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
[(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
[3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]azetidin-1-yl]-naphthalen-1-ylmethanone
CID 75473522
[(3aS,5R,6R,7aR)-5-(4-tert-butyltriazol-1-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylcyclopentyl)methanone
CID 176501896
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1C[C@H]2CN(C(=O)c3cc(C)oc3C)C[C@H]2C[C@H]1n1cc(C(C)(C)O)nn1.
What is the InChIKey of [(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?
The InChIKey is JTKWQXONEGCENL-CYGHRXIMSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-12-6-16(13(2)29-12)20(26)24-9-14-7-17(18(28-5)8-15(14)10-24)25-11-19(22-23-25)21(3,4)27/h6,11,14-15,17-18,27H,7-10H2,1-5H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 402.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176502302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).