4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid

C20H21NO3 — CID 10358831

IUPAC4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)c2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C20H21NO3/c22-19(13-5-7-14(8-6-13)20(23)24)17-11-15-3-1-9-21-10-2-4-16(12-17)18(15)21/h5-8,11-12,19,22H,1-4,9-10H2,(H,23,24)
InChIKeyJPRZRTIGOCVMRS-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.17
Rot. Bonds3

About 4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid

4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid (PubChem CID 10358831) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid
PubChem CID10358831
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(O)c2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C20H21NO3/c22-19(13-5-7-14(8-6-13)20(23)24)17-11-15-3-1-9-21-10-2-4-16(12-17)18(15)21/h5-8,11-12,19,22H,1-4,9-10H2,(H,23,24)
InChIKeyJPRZRTIGOCVMRS-UHFFFAOYSA-N
XLogP3.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone
CID 10063823
methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate
CID 10065527
[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)cyclopropyl]methanol
CID 116993256
2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59595218
4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid
CID 157049184
N-[4-[2-[4-[N-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)anilino]phenyl]-1,2-diphenylethenyl]phenyl]-N-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
CID 123354425
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
CID 116993442
2,3-dihydro-1H-inden-5-yl-(4-fluorophenyl)methanol
CID 61100715
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297695

Frequently Asked Questions

What is the IUPAC name of 4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid?
The IUPAC name of 4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid (CID 10358831) is 4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid.
What is the SMILES notation for 4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid?
The canonical SMILES for 4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid is O=C(O)c1ccc(C(O)c2cc3c4c(c2)CCCN4CCC3)cc1.
What is the InChIKey of 4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid?
The InChIKey is JPRZRTIGOCVMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-19(13-5-7-14(8-6-13)20(23)24)17-11-15-3-1-9-21-10-2-4-16(12-17)18(15)21/h5-8,11-12,19,22H,1-4,9-10H2,(H,23,24).
What are the key properties of 4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid?
4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid is sourced from PubChem (CID 10358831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).