2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid

C20H18N2O4 — CID 130275435

IUPAC2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
SMILESNc1nc2oc3ccc(/C=C/C4CCCC4)cc3c(=O)c2cc1C(=O)O
InChIInChI=1S/C20H18N2O4/c21-18-15(20(24)25)10-14-17(23)13-9-12(6-5-11-3-1-2-4-11)7-8-16(13)26-19(14)22-18/h5-11H,1-4H2,(H2,21,22)(H,24,25)/b6-5+
InChIKeySTIRBBHCQFHOEU-AATRIKPKSA-N
MW350.37 g/mol
LogP3.83
Rot. Bonds3

About 2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid

2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid (PubChem CID 130275435) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
PubChem CID130275435
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
SMILESNc1nc2oc3ccc(/C=C/C4CCCC4)cc3c(=O)c2cc1C(=O)O
InChIInChI=1S/C20H18N2O4/c21-18-15(20(24)25)10-14-17(23)13-9-12(6-5-11-3-1-2-4-11)7-8-16(13)26-19(14)22-18/h5-11H,1-4H2,(H2,21,22)(H,24,25)/b6-5+
InChIKeySTIRBBHCQFHOEU-AATRIKPKSA-N
XLogP3.83
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid (CID 130275435) is 2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid is Nc1nc2oc3ccc(/C=C/C4CCCC4)cc3c(=O)c2cc1C(=O)O.
What is the InChIKey of 2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is STIRBBHCQFHOEU-AATRIKPKSA-N. The full InChI is InChI=1S/C20H18N2O4/c21-18-15(20(24)25)10-14-17(23)13-9-12(6-5-11-3-1-2-4-11)7-8-16(13)26-19(14)22-18/h5-11H,1-4H2,(H2,21,22)(H,24,25)/b6-5+.
What are the key properties of 2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(E)-2-cyclopentylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 130275435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).