6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid

C21H22N2O3 — CID 25189983

IUPAC6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid
SMILESCC12CCCc3cc(C(=O)Nc4ccc(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)19(24)23-17-7-6-15(12-22-17)20(25)26/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyHMBVSKXJOJYFLK-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.96
Rot. Bonds3

About 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid

6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid (PubChem CID 25189983) 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-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid
PubChem CID25189983
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid
SMILESCC12CCCc3cc(C(=O)Nc4ccc(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)19(24)23-17-7-6-15(12-22-17)20(25)26/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyHMBVSKXJOJYFLK-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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Related Compounds

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CID 1432582
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CID 46933689
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CID 59208362
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CID 59208477
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Frequently Asked Questions

What is the IUPAC name of 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid (CID 25189983) is 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid is CC12CCCc3cc(C(=O)Nc4ccc(C(=O)O)cn4)cc(c31)CCC2.
What is the InChIKey of 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid?
The InChIKey is HMBVSKXJOJYFLK-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)19(24)23-17-7-6-15(12-22-17)20(25)26/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid?
6-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]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-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 25189983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).