6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid

C34H52N4O8 — CID 167484941

IUPAC6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)CCC(c1cccc(C(=O)O)n1)N(CCO)CCOCCOCCN(CCOC1CCCC1)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C34H52N4O8/c1-26(2)13-14-32(29-10-6-12-31(36-29)34(42)43)38(15-19-39)18-21-45-24-23-44-20-16-37(17-22-46-28-8-3-4-9-28)25-27-7-5-11-30(35-27)33(40)41/h5-7,10-12,26,28,32,39H,3-4,8-9,13-25H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyUJHDZCLECGVUIS-UHFFFAOYSA-N
MW644.81 g/mol
LogP4.14
Rot. Bonds24

About 6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid

6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 167484941) has the molecular formula C34H52N4O8 and a molecular weight of 644.81 g/mol. Its IUPAC name is 6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID167484941
Molecular FormulaC34H52N4O8
Molecular Weight644.81 g/mol
Exact Mass644.38
IUPAC Name6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCC(C)CCC(c1cccc(C(=O)O)n1)N(CCO)CCOCCOCCN(CCOC1CCCC1)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C34H52N4O8/c1-26(2)13-14-32(29-10-6-12-31(36-29)34(42)43)38(15-19-39)18-21-45-24-23-44-20-16-37(17-22-46-28-8-3-4-9-28)25-27-7-5-11-30(35-27)33(40)41/h5-7,10-12,26,28,32,39H,3-4,8-9,13-25H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyUJHDZCLECGVUIS-UHFFFAOYSA-N
XLogP4.14
TPSA154.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.81
LogP ≤ 54.14
H-Bond Donors ≤ 53
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)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid (CID 167484941) is 6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid is CC(C)CCC(c1cccc(C(=O)O)n1)N(CCO)CCOCCOCCN(CCOC1CCCC1)Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is UJHDZCLECGVUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4O8/c1-26(2)13-14-32(29-10-6-12-31(36-29)34(42)43)38(15-19-39)18-21-45-24-23-44-20-16-37(17-22-46-28-8-3-4-9-28)25-27-7-5-11-30(35-27)33(40)41/h5-7,10-12,26,28,32,39H,3-4,8-9,13-25H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of 6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[2-[2-[2-[[1-(6-carboxy-2-pyridinyl)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 644.81 g/mol, XLogP of 4.14, 24 rotatable bonds, 3 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)-4-methylpentyl]-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-(2-cyclopentyloxyethyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167484941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).