3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one

C18H21N3O4 — CID 167761619

IUPAC3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one
SMILESO=C(c1cccc(-n2cc[nH]c2=O)c1)N1CC2CC(O)C(O)CC2C1
InChIInChI=1S/C18H21N3O4/c22-15-7-12-9-20(10-13(12)8-16(15)23)17(24)11-2-1-3-14(6-11)21-5-4-19-18(21)25/h1-6,12-13,15-16,22-23H,7-10H2,(H,19,25)
InChIKeyYNFJCYAJGMHYIM-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.37
Rot. Bonds2

About 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one

3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one (PubChem CID 167761619) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one
PubChem CID167761619
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one
SMILESO=C(c1cccc(-n2cc[nH]c2=O)c1)N1CC2CC(O)C(O)CC2C1
InChIInChI=1S/C18H21N3O4/c22-15-7-12-9-20(10-13(12)8-16(15)23)17(24)11-2-1-3-14(6-11)21-5-4-19-18(21)25/h1-6,12-13,15-16,22-23H,7-10H2,(H,19,25)
InChIKeyYNFJCYAJGMHYIM-UHFFFAOYSA-N
XLogP0.37
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one with MolForge

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Related Compounds

methyl 3-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172993340
3-[3-[2-methyl-4-(2-methylpyrazole-3-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazol-2-one
CID 167858030
3-azabicyclo[3.1.0]hexan-3-yl-(3-hydroxyphenyl)methanone
CID 84582108
3-azabicyclo[3.1.0]hexan-3-yl-[3-(difluoromethyl)phenyl]methanone
CID 168961119
3-[3-[3-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydroindole-1-carbonyl]phenyl]-1H-imidazol-2-one
CID 166375690
[2-[(1-acetylpiperidin-4-yl)amino]-2-oxoethyl] 3-(2-oxo-1H-imidazol-3-yl)benzoate
CID 167930687
1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one
CID 176506796
N-(1-benzyl-5,5-dimethylpyrrolidin-3-yl)-3-(2-oxo-1H-imidazol-3-yl)benzamide
CID 166363719
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 79403646
3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 95973877
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 25355501
3-(2,4-dioxopyrimidin-1-yl)benzoic acid
CID 83487310

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one?
The IUPAC name of 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one (CID 167761619) is 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one is O=C(c1cccc(-n2cc[nH]c2=O)c1)N1CC2CC(O)C(O)CC2C1.
What is the InChIKey of 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one?
The InChIKey is YNFJCYAJGMHYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-15-7-12-9-20(10-13(12)8-16(15)23)17(24)11-2-1-3-14(6-11)21-5-4-19-18(21)25/h1-6,12-13,15-16,22-23H,7-10H2,(H,19,25).
What are the key properties of 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one?
3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one has a molecular weight of 343.38 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 167761619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).