2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid

C21H20N2O5 — CID 68808922

IUPAC2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid
SMILESCc1cc(-c2ccc3c(c2C)C(O)=C(C(=O)NCC(=O)O)C(=O)C3C)ccn1
InChIInChI=1S/C21H20N2O5/c1-10-8-13(6-7-22-10)14-4-5-15-12(3)19(26)18(20(27)17(15)11(14)2)21(28)23-9-16(24)25/h4-8,12,27H,9H2,1-3H3,(H,23,28)(H,24,25)
InChIKeyOKRWZOZYZMDLMY-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.52
Rot. Bonds4

About 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid

2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid (PubChem CID 68808922) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid
PubChem CID68808922
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid
SMILESCc1cc(-c2ccc3c(c2C)C(O)=C(C(=O)NCC(=O)O)C(=O)C3C)ccn1
InChIInChI=1S/C21H20N2O5/c1-10-8-13(6-7-22-10)14-4-5-15-12(3)19(26)18(20(27)17(15)11(14)2)21(28)23-9-16(24)25/h4-8,12,27H,9H2,1-3H3,(H,23,28)(H,24,25)
InChIKeyOKRWZOZYZMDLMY-UHFFFAOYSA-N
XLogP2.52
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid (CID 68808922) is 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid is Cc1cc(-c2ccc3c(c2C)C(O)=C(C(=O)NCC(=O)O)C(=O)C3C)ccn1.
What is the InChIKey of 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid?
The InChIKey is OKRWZOZYZMDLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-10-8-13(6-7-22-10)14-4-5-15-12(3)19(26)18(20(27)17(15)11(14)2)21(28)23-9-16(24)25/h4-8,12,27H,9H2,1-3H3,(H,23,28)(H,24,25).
What are the key properties of 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid?
2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid has a molecular weight of 380.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxy-4,8-dimethyl-7-(2-methyl-4-pyridinyl)-3-oxo-4H-naphthalene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 68808922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).