[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone

C21H25N3O3 — CID 172671826

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone
SMILESO=C(c1ccc2c(c1)CCCO2)N1C[C@H]2C[C@@H](n3ccnc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H25N3O3/c25-19-10-17-12-24(11-16(17)9-18(19)23-6-5-22-13-23)21(26)15-3-4-20-14(8-15)2-1-7-27-20/h3-6,8,13,16-19,25H,1-2,7,9-12H2/t16-,17+,18-,19-/m1/s1
InChIKeyZGTQETCDBLQBND-FCGDIQPGSA-N
MW367.45 g/mol
LogP2.29
Rot. Bonds2

About [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone (PubChem CID 172671826) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone
PubChem CID172671826
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone
SMILESO=C(c1ccc2c(c1)CCCO2)N1C[C@H]2C[C@@H](n3ccnc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H25N3O3/c25-19-10-17-12-24(11-16(17)9-18(19)23-6-5-22-13-23)21(26)15-3-4-20-14(8-15)2-1-7-27-20/h3-6,8,13,16-19,25H,1-2,7,9-12H2/t16-,17+,18-,19-/m1/s1
InChIKeyZGTQETCDBLQBND-FCGDIQPGSA-N
XLogP2.29
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone with MolForge

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Related Compounds

3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 172665753
[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 172658834
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312405
(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56862805
N-[(1R,2R)-2-hydroxy-4-(imidazol-1-ylmethyl)cyclopentyl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 166286243
1-(3,4-dihydro-2H-chromene-6-carbonyl)piperidine-4-carboxamide
CID 110693355
3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135092454
3,4-dihydro-2H-chromen-6-yl-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126432495
3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70753831
2,3-dihydro-1-benzofuran-5-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 46585627

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone (CID 172671826) is [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone is O=C(c1ccc2c(c1)CCCO2)N1C[C@H]2C[C@@H](n3ccnc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone?
The InChIKey is ZGTQETCDBLQBND-FCGDIQPGSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-19-10-17-12-24(11-16(17)9-18(19)23-6-5-22-13-23)21(26)15-3-4-20-14(8-15)2-1-7-27-20/h3-6,8,13,16-19,25H,1-2,7,9-12H2/t16-,17+,18-,19-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone has a molecular weight of 367.45 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone is sourced from PubChem (CID 172671826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).