6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid

C30H33NO5 — CID 21192883

IUPAC6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid
SMILESCOC(C)OCOc1cc2ccc(-c3ccc(C(=O)O)cn3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H33NO5/c1-18(34-2)35-17-36-28-12-22-3-4-23(27-6-5-24(16-31-27)29(32)33)10-25(22)11-26(28)30-13-19-7-20(14-30)9-21(8-19)15-30/h3-6,10-12,16,18-21H,7-9,13-15,17H2,1-2H3,(H,32,33)
InChIKeyBIJCNYOCLCDNLX-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.41
Rot. Bonds8

About 6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid

6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid (PubChem CID 21192883) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid
PubChem CID21192883
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid
SMILESCOC(C)OCOc1cc2ccc(-c3ccc(C(=O)O)cn3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H33NO5/c1-18(34-2)35-17-36-28-12-22-3-4-23(27-6-5-24(16-31-27)29(32)33)10-25(22)11-26(28)30-13-19-7-20(14-30)9-21(8-19)15-30/h3-6,10-12,16,18-21H,7-9,13-15,17H2,1-2H3,(H,32,33)
InChIKeyBIJCNYOCLCDNLX-UHFFFAOYSA-N
XLogP6.41
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid (CID 21192883) is 6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid is COC(C)OCOc1cc2ccc(-c3ccc(C(=O)O)cn3)cc2cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid?
The InChIKey is BIJCNYOCLCDNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5/c1-18(34-2)35-17-36-28-12-22-3-4-23(27-6-5-24(16-31-27)29(32)33)10-25(22)11-26(28)30-13-19-7-20(14-30)9-21(8-19)15-30/h3-6,10-12,16,18-21H,7-9,13-15,17H2,1-2H3,(H,32,33).
What are the key properties of 6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid?
6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid has a molecular weight of 487.60 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 21192883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).