6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid

C21H22N2O3 — CID 25189985

IUPAC6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC12CCCc3cc(NC(=O)c4ccc(C(=O)O)cn4)cc(c31)CCC2
InChIInChI=1S/C21H22N2O3/c1-21-8-2-4-13-10-16(11-14(18(13)21)5-3-9-21)23-19(24)17-7-6-15(12-22-17)20(25)26/h6-7,10-12H,2-5,8-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyVTUMXQWPWVSZBF-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.96
Rot. Bonds3

About 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid

6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 25189985) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID25189985
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC12CCCc3cc(NC(=O)c4ccc(C(=O)O)cn4)cc(c31)CCC2
InChIInChI=1S/C21H22N2O3/c1-21-8-2-4-13-10-16(11-14(18(13)21)5-3-9-21)23-19(24)17-7-6-15(12-22-17)20(25)26/h6-7,10-12H,2-5,8-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyVTUMXQWPWVSZBF-UHFFFAOYSA-N
XLogP3.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid (CID 25189985) is 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid is CC12CCCc3cc(NC(=O)c4ccc(C(=O)O)cn4)cc(c31)CCC2.
What is the InChIKey of 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is VTUMXQWPWVSZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21-8-2-4-13-10-16(11-14(18(13)21)5-3-9-21)23-19(24)17-7-6-15(12-22-17)20(25)26/h6-7,10-12H,2-5,8-9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid?
6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalen-2-yl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 25189985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).