3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid

C17H17NO5 — CID 91479920

IUPAC3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid
SMILESCOc1ccc(-n2c(O)c3c(c2O)C2CC3CC2C(=O)O)cc1
InChIInChI=1S/C17H17NO5/c1-23-10-4-2-9(3-5-10)18-15(19)13-8-6-11(14(13)16(18)20)12(7-8)17(21)22/h2-5,8,11-12,19-20H,6-7H2,1H3,(H,21,22)
InChIKeyIYRQAWHYQJXJPM-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.57
Rot. Bonds3

About 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid

3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid (PubChem CID 91479920) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid.

Molecular Properties

Compound Name3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid
PubChem CID91479920
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid
SMILESCOc1ccc(-n2c(O)c3c(c2O)C2CC3CC2C(=O)O)cc1
InChIInChI=1S/C17H17NO5/c1-23-10-4-2-9(3-5-10)18-15(19)13-8-6-11(14(13)16(18)20)12(7-8)17(21)22/h2-5,8,11-12,19-20H,6-7H2,1H3,(H,21,22)
InChIKeyIYRQAWHYQJXJPM-UHFFFAOYSA-N
XLogP2.57
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-5-methyl-2-oxopyrrolidine-3-carboxylic acid
CID 140843821
4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 123393275
trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299452
1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid
CID 90673059
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3244527
1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370835
3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010286
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid?
The IUPAC name of 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid (CID 91479920) is 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid.
What is the SMILES notation for 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid?
The canonical SMILES for 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid is COc1ccc(-n2c(O)c3c(c2O)C2CC3CC2C(=O)O)cc1.
What is the InChIKey of 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid?
The InChIKey is IYRQAWHYQJXJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-23-10-4-2-9(3-5-10)18-15(19)13-8-6-11(14(13)16(18)20)12(7-8)17(21)22/h2-5,8,11-12,19-20H,6-7H2,1H3,(H,21,22).
What are the key properties of 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid?
3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid has a molecular weight of 315.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid is sourced from PubChem (CID 91479920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).