3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

C24H25NO3S — CID 118737149

IUPAC3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3c2CCCC3)c2cccc3c2n1CCS3
InChIInChI=1S/C24H25NO3S/c26-24(27)23-19(18-9-4-12-21-22(18)25(23)13-15-29-21)10-5-14-28-20-11-3-7-16-6-1-2-8-17(16)20/h3-4,7,9,11-12H,1-2,5-6,8,10,13-15H2,(H,26,27)
InChIKeyWOGLKUSZJCJORI-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.34
Rot. Bonds6

About 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (PubChem CID 118737149) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
PubChem CID118737149
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3c2CCCC3)c2cccc3c2n1CCS3
InChIInChI=1S/C24H25NO3S/c26-24(27)23-19(18-9-4-12-21-22(18)25(23)13-15-29-21)10-5-14-28-20-11-3-7-16-6-1-2-8-17(16)20/h3-4,7,9,11-12H,1-2,5-6,8,10,13-15H2,(H,26,27)
InChIKeyWOGLKUSZJCJORI-UHFFFAOYSA-N
XLogP5.34
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
1-Methyl-3-[3-(1-naphthalenyloxy)propyl]-1h-indole-2-carboxylic acid
CID 25100590
1-[3-(1-Naphthalenyloxy)propyl]-1h-indole-2-carboxylic acid
CID 67316207
1-Benzyl-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 71545828
3-(3-Naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
CID 118737143
3-(3-Naphthalen-1-yloxypropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
CID 118737144
3-(3-Naphthalen-1-yloxypropyl)-9,9-dioxo-9lambda6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
CID 118737145
3-(3-Naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
CID 118737146
3-(3-Naphthalen-1-yloxypropyl)-9-oxo-9lambda4-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
CID 118737147
3-(3-Naphthalen-1-yloxypropyl)-9,9-dioxo-9lambda6-thia-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-carboxylic acid
CID 118737148
6-(3-((4-Chloronaphthalen-1-yl)oxy)propyl)-2,3-dihydro-[1,4]thiazino[2,3,4-hi]indole-5-carboxylic acid
CID 118737150

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The IUPAC name of 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (CID 118737149) is 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The canonical SMILES for 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is O=C(O)c1c(CCCOc2cccc3c2CCCC3)c2cccc3c2n1CCS3.
What is the InChIKey of 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The InChIKey is WOGLKUSZJCJORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c26-24(27)23-19(18-9-4-12-21-22(18)25(23)13-15-29-21)10-5-14-28-20-11-3-7-16-6-1-2-8-17(16)20/h3-4,7,9,11-12H,1-2,5-6,8,10,13-15H2,(H,26,27).
What are the key properties of 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).