2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid

C26H25N3O4 — CID 59595236

IUPAC2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
SMILES[C-]#[N+]C1=C(C)/C(=C/C=C/c2ccc3cc(N(CC)CC)ccc3c2)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C26H25N3O4/c1-5-28(6-2)21-13-12-19-14-18(10-11-20(19)15-21)8-7-9-22-17(3)24(27-4)26(33)29(25(22)32)16-23(30)31/h7-15H,5-6,16H2,1-3H3,(H,30,31)/b8-7+,22-9-
InChIKeyHSNVWERWLHPMIC-YJTLILGGSA-N
MW443.50 g/mol
LogP4.27
Rot. Bonds7

About 2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid

2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid (PubChem CID 59595236) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
PubChem CID59595236
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
SMILES[C-]#[N+]C1=C(C)/C(=C/C=C/c2ccc3cc(N(CC)CC)ccc3c2)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C26H25N3O4/c1-5-28(6-2)21-13-12-19-14-18(10-11-20(19)15-21)8-7-9-22-17(3)24(27-4)26(33)29(25(22)32)16-23(30)31/h7-15H,5-6,16H2,1-3H3,(H,30,31)/b8-7+,22-9-
InChIKeyHSNVWERWLHPMIC-YJTLILGGSA-N
XLogP4.27
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid (CID 59595236) is 2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid is [C-]#[N+]C1=C(C)/C(=C/C=C/c2ccc3cc(N(CC)CC)ccc3c2)C(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
The InChIKey is HSNVWERWLHPMIC-YJTLILGGSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-5-28(6-2)21-13-12-19-14-18(10-11-20(19)15-21)8-7-9-22-17(3)24(27-4)26(33)29(25(22)32)16-23(30)31/h7-15H,5-6,16H2,1-3H3,(H,30,31)/b8-7+,22-9-.
What are the key properties of 2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid?
2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid has a molecular weight of 443.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 59595236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).