3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

C24H21NO3S — CID 118737143

IUPAC3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCS3
InChIInChI=1S/C24H21NO3S/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/h1-4,6-9,11-12H,5,10,13-15H2,(H,26,27)
InChIKeyNKNPHHGNUNPDRP-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.61
Rot. Bonds6

About 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (PubChem CID 118737143) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
PubChem CID118737143
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCS3
InChIInChI=1S/C24H21NO3S/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/h1-4,6-9,11-12H,5,10,13-15H2,(H,26,27)
InChIKeyNKNPHHGNUNPDRP-UHFFFAOYSA-N
XLogP5.61
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-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-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (CID 118737143) is 3-(3-naphthalen-1-yloxypropyl)-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-naphthalen-1-yloxypropyl)-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-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCS3.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The InChIKey is NKNPHHGNUNPDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/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/h1-4,6-9,11-12H,5,10,13-15H2,(H,26,27).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).