5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid

C24H25N3O4 — CID 123176562

IUPAC5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
SMILESCC(C)NCCNC(c1ccncc1)c1c(O)c2ccccc2c2occ(C(=O)O)c12
InChIInChI=1S/C24H25N3O4/c1-14(2)26-11-12-27-21(15-7-9-25-10-8-15)20-19-18(24(29)30)13-31-23(19)17-6-4-3-5-16(17)22(20)28/h3-10,13-14,21,26-28H,11-12H2,1-2H3,(H,29,30)
InChIKeyZKBFSVDGOMOAOK-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.06
Rot. Bonds8

About 5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid

5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 123176562) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
PubChem CID123176562
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
SMILESCC(C)NCCNC(c1ccncc1)c1c(O)c2ccccc2c2occ(C(=O)O)c12
InChIInChI=1S/C24H25N3O4/c1-14(2)26-11-12-27-21(15-7-9-25-10-8-15)20-19-18(24(29)30)13-31-23(19)17-6-4-3-5-16(17)22(20)28/h3-10,13-14,21,26-28H,11-12H2,1-2H3,(H,29,30)
InChIKeyZKBFSVDGOMOAOK-UHFFFAOYSA-N
XLogP4.06
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid (CID 123176562) is 5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid is CC(C)NCCNC(c1ccncc1)c1c(O)c2ccccc2c2occ(C(=O)O)c12.
What is the InChIKey of 5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is ZKBFSVDGOMOAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-14(2)26-11-12-27-21(15-7-9-25-10-8-15)20-19-18(24(29)30)13-31-23(19)17-6-4-3-5-16(17)22(20)28/h3-10,13-14,21,26-28H,11-12H2,1-2H3,(H,29,30).
What are the key properties of 5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[[2-(propan-2-ylamino)ethylamino]-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid is sourced from PubChem (CID 123176562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).