2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid

C22H21NO5 — CID 142165577

IUPAC2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
SMILESO=C(O)c1cc(N2C(=O)[C@@H]3C4CC(CC4c4ccccc4)C3C2O)ccc1O
InChIInChI=1S/C22H21NO5/c24-17-7-6-13(10-16(17)22(27)28)23-20(25)18-12-8-14(11-4-2-1-3-5-11)15(9-12)19(18)21(23)26/h1-7,10,12,14-15,18-20,24-25H,8-9H2,(H,27,28)/t12?,14?,15?,18?,19-,20?/m1/s1
InChIKeyFNTOKVRJOIMUJJ-BQBFAVGXSA-N
MW379.41 g/mol
LogP2.81
Rot. Bonds3

About 2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid

2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid (PubChem CID 142165577) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
PubChem CID142165577
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
SMILESO=C(O)c1cc(N2C(=O)[C@@H]3C4CC(CC4c4ccccc4)C3C2O)ccc1O
InChIInChI=1S/C22H21NO5/c24-17-7-6-13(10-16(17)22(27)28)23-20(25)18-12-8-14(11-4-2-1-3-5-11)15(9-12)19(18)21(23)26/h1-7,10,12,14-15,18-20,24-25H,8-9H2,(H,27,28)/t12?,14?,15?,18?,19-,20?/m1/s1
InChIKeyFNTOKVRJOIMUJJ-BQBFAVGXSA-N
XLogP2.81
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,5S,6R,7R)-5-hydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-3-one
CID 134943666
2-[(1R,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 51980319
2-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 98178074
2-[(1R,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 98178072
(1R,2S,6R,7S,8R)-4-(3,5-dichlorophenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68545066
4-(3,4-dimethylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644813
methyl 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98324170
(1R,2S,5S,6R,7S)-5-hydroxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 134943649
(2R,6S,8R)-8-phenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164690
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43861099
phenacyl 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183317
(1S,2S,4R,7R)-2-phenylbicyclo[2.2.1]heptan-7-ol
CID 102585788

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid (CID 142165577) is 2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid is O=C(O)c1cc(N2C(=O)[C@@H]3C4CC(CC4c4ccccc4)C3C2O)ccc1O.
What is the InChIKey of 2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The InChIKey is FNTOKVRJOIMUJJ-BQBFAVGXSA-N. The full InChI is InChI=1S/C22H21NO5/c24-17-7-6-13(10-16(17)22(27)28)23-20(25)18-12-8-14(11-4-2-1-3-5-11)15(9-12)19(18)21(23)26/h1-7,10,12,14-15,18-20,24-25H,8-9H2,(H,27,28)/t12?,14?,15?,18?,19-,20?/m1/s1.
What are the key properties of 2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid has a molecular weight of 379.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(6R)-3-hydroxy-5-oxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid is sourced from PubChem (CID 142165577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).