5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid

C25H25N3O4 — CID 71766102

IUPAC5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
SMILESCc1oc2c(c1C(=O)O)c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C25H25N3O4/c1-15-19(25(30)31)20-21(23(29)17-5-3-4-6-18(17)24(20)32-15)22(16-7-9-26-10-8-16)28-13-11-27(2)12-14-28/h3-10,22,29H,11-14H2,1-2H3,(H,30,31)
InChIKeyNKISVXMEDUXMNG-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.03
Rot. Bonds4

About 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid

5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 71766102) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
PubChem CID71766102
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
SMILESCc1oc2c(c1C(=O)O)c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C25H25N3O4/c1-15-19(25(30)31)20-21(23(29)17-5-3-4-6-18(17)24(20)32-15)22(16-7-9-26-10-8-16)28-13-11-27(2)12-14-28/h3-10,22,29H,11-14H2,1-2H3,(H,30,31)
InChIKeyNKISVXMEDUXMNG-UHFFFAOYSA-N
XLogP4.03
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid (CID 71766102) is 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid is Cc1oc2c(c1C(=O)O)c(C(c1ccncc1)N1CCN(C)CC1)c(O)c1ccccc12.
What is the InChIKey of 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is NKISVXMEDUXMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-15-19(25(30)31)20-21(23(29)17-5-3-4-6-18(17)24(20)32-15)22(16-7-9-26-10-8-16)28-13-11-27(2)12-14-28/h3-10,22,29H,11-14H2,1-2H3,(H,30,31).
What are the key properties of 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid is sourced from PubChem (CID 71766102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).