3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid

C22H25NO4 — CID 123907553

IUPAC3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid
SMILESCN1CCC2(C)c3cc(O)ccc3CC1C2COc1cccc(C(=O)O)c1
InChIInChI=1S/C22H25NO4/c1-22-8-9-23(2)20(11-14-6-7-16(24)12-18(14)22)19(22)13-27-17-5-3-4-15(10-17)21(25)26/h3-7,10,12,19-20,24H,8-9,11,13H2,1-2H3,(H,25,26)
InChIKeyIIADDWCUUYYGGN-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.30
Rot. Bonds4

About 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid

3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid (PubChem CID 123907553) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid
PubChem CID123907553
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid
SMILESCN1CCC2(C)c3cc(O)ccc3CC1C2COc1cccc(C(=O)O)c1
InChIInChI=1S/C22H25NO4/c1-22-8-9-23(2)20(11-14-6-7-16(24)12-18(14)22)19(22)13-27-17-5-3-4-15(10-17)21(25)26/h3-7,10,12,19-20,24H,8-9,11,13H2,1-2H3,(H,25,26)
InChIKeyIIADDWCUUYYGGN-UHFFFAOYSA-N
XLogP3.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid with MolForge

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Related Compounds

(1S,13S)-13-ethyl-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90679076
3-[(1S,9R,13R)-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid
CID 90148708
tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate
CID 90123043
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679077
(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507351
N-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylcyclohexanecarboxamide
CID 140641117
5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile
CID 10854231
3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 90148761
N-[(9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 140641115
(1S,9S,13S)-1,13-dimethyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3036222
3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid
CID 134592595
(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507247

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid?
The IUPAC name of 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid (CID 123907553) is 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid?
The canonical SMILES for 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid is CN1CCC2(C)c3cc(O)ccc3CC1C2COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid?
The InChIKey is IIADDWCUUYYGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22-8-9-23(2)20(11-14-6-7-16(24)12-18(14)22)19(22)13-27-17-5-3-4-15(10-17)21(25)26/h3-7,10,12,19-20,24H,8-9,11,13H2,1-2H3,(H,25,26).
What are the key properties of 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid?
3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)methoxy]benzoic acid is sourced from PubChem (CID 123907553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).