[(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

C18H24N4O4 — CID 175641066

IUPAC[(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
SMILESCOCc1cn([C@@H]2C[C@@H]3CN(C(=O)c4ccoc4)C[C@@H]3C[C@H]2OC)nn1
InChIInChI=1S/C18H24N4O4/c1-24-11-15-9-22(20-19-15)16-5-13-7-21(8-14(13)6-17(16)25-2)18(23)12-3-4-26-10-12/h3-4,9-10,13-14,16-17H,5-8,11H2,1-2H3/t13-,14+,16-,17-/m1/s1
InChIKeyIZWIJVLFEDSCOL-YALNPMBYSA-N
MW360.41 g/mol
LogP1.76
Rot. Bonds5

About [(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

[(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 (PubChem CID 175641066) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175641066
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name[(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
SMILESCOCc1cn([C@@H]2C[C@@H]3CN(C(=O)c4ccoc4)C[C@@H]3C[C@H]2OC)nn1
InChIInChI=1S/C18H24N4O4/c1-24-11-15-9-22(20-19-15)16-5-13-7-21(8-14(13)6-17(16)25-2)18(23)12-3-4-26-10-12/h3-4,9-10,13-14,16-17H,5-8,11H2,1-2H3/t13-,14+,16-,17-/m1/s1
InChIKeyIZWIJVLFEDSCOL-YALNPMBYSA-N
XLogP1.76
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
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
[(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
(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-2-(2-ethyl-1,2,4-triazol-3-yl)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 176505884
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
2-[[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole
CID 176507035
[(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-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone
CID 176505645
(2,6-dimethylmorpholin-4-yl)-(furan-3-yl)methanone
CID 42922601
[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 31017774
furan-3-yl-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 129485837

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCc1cn([C@@H]2C[C@@H]3CN(C(=O)c4ccoc4)C[C@@H]3C[C@H]2OC)nn1.
What is the InChIKey of [(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?
The InChIKey is IZWIJVLFEDSCOL-YALNPMBYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-24-11-15-9-22(20-19-15)16-5-13-7-21(8-14(13)6-17(16)25-2)18(23)12-3-4-26-10-12/h3-4,9-10,13-14,16-17H,5-8,11H2,1-2H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 360.41 g/mol, XLogP of 1.76, 5 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-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 175641066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).