6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid

C28H42N4O8 — CID 168879533

IUPAC6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCCCCC(c1cccc(C(=O)O)n1)N(CCO)CCOCCOCCN(CCO)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C28H42N4O8/c1-2-3-10-26(23-7-5-9-25(30-23)28(37)38)32(12-16-34)14-18-40-20-19-39-17-13-31(11-15-33)21-22-6-4-8-24(29-22)27(35)36/h4-9,26,33-34H,2-3,10-21H2,1H3,(H,35,36)(H,37,38)
InChIKeyCPNPXZZHQWCPKA-UHFFFAOYSA-N
MW562.66 g/mol
LogP1.93
Rot. Bonds22

About 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid

6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 168879533) has the molecular formula C28H42N4O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID168879533
Molecular FormulaC28H42N4O8
Molecular Weight562.66 g/mol
Exact Mass562.30
IUPAC Name6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCCCCC(c1cccc(C(=O)O)n1)N(CCO)CCOCCOCCN(CCO)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C28H42N4O8/c1-2-3-10-26(23-7-5-9-25(30-23)28(37)38)32(12-16-34)14-18-40-20-19-39-17-13-31(11-15-33)21-22-6-4-8-24(29-22)27(35)36/h4-9,26,33-34H,2-3,10-21H2,1H3,(H,35,36)(H,37,38)
InChIKeyCPNPXZZHQWCPKA-UHFFFAOYSA-N
XLogP1.93
TPSA165.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic 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 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid (CID 168879533) is 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid is CCCCC(c1cccc(C(=O)O)n1)N(CCO)CCOCCOCCN(CCO)Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is CPNPXZZHQWCPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O8/c1-2-3-10-26(23-7-5-9-25(30-23)28(37)38)32(12-16-34)14-18-40-20-19-39-17-13-31(11-15-33)21-22-6-4-8-24(29-22)27(35)36/h4-9,26,33-34H,2-3,10-21H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 562.66 g/mol, XLogP of 1.93, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[2-[2-[1-(6-carboxy-2-pyridinyl)pentyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 168879533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).