5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid

C20H20N2O3 — CID 58420584

IUPAC5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)O)nc1)c1cc2c3c(c1)CCCC3CCC2
InChIInChI=1S/C20H20N2O3/c23-19(22-16-7-8-17(20(24)25)21-11-16)15-9-13-5-1-3-12-4-2-6-14(10-15)18(12)13/h7-12H,1-6H2,(H,22,23)(H,24,25)
InChIKeyJDZFVFXEVBSKAV-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.79
Rot. Bonds3

About 5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid

5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid (PubChem CID 58420584) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid
PubChem CID58420584
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)O)nc1)c1cc2c3c(c1)CCCC3CCC2
InChIInChI=1S/C20H20N2O3/c23-19(22-16-7-8-17(20(24)25)21-11-16)15-9-13-5-1-3-12-4-2-6-14(10-15)18(12)13/h7-12H,1-6H2,(H,22,23)(H,24,25)
InChIKeyJDZFVFXEVBSKAV-UHFFFAOYSA-N
XLogP3.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid?
The IUPAC name of 5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid (CID 58420584) is 5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid is O=C(Nc1ccc(C(=O)O)nc1)c1cc2c3c(c1)CCCC3CCC2.
What is the InChIKey of 5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid?
The InChIKey is JDZFVFXEVBSKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-19(22-16-7-8-17(20(24)25)21-11-16)15-9-13-5-1-3-12-4-2-6-14(10-15)18(12)13/h7-12H,1-6H2,(H,22,23)(H,24,25).
What are the key properties of 5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid?
5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 58420584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).