6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C43H40N8O9 — CID 155133120

IUPAC6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESNc1ccc(CCOc2cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)nc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)c2)cc1
InChIInChI=1S/C43H40N8O9/c44-28-15-13-27(14-16-28)17-18-60-35-19-33(25-50(21-29-5-1-9-36(46-29)40(52)53)22-30-6-2-10-37(47-30)41(54)55)45-34(20-35)26-51(23-31-7-3-11-38(48-31)42(56)57)24-32-8-4-12-39(49-32)43(58)59/h1-16,19-20H,17-18,21-26,44H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKeyJBCRVTYLEBMACO-UHFFFAOYSA-N
MW812.84 g/mol
LogP5.06
Rot. Bonds20

About 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 155133120) has the molecular formula C43H40N8O9 and a molecular weight of 812.84 g/mol. Its IUPAC name is 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID155133120
Molecular FormulaC43H40N8O9
Molecular Weight812.84 g/mol
Exact Mass812.29
IUPAC Name6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESNc1ccc(CCOc2cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)nc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)c2)cc1
InChIInChI=1S/C43H40N8O9/c44-28-15-13-27(14-16-28)17-18-60-35-19-33(25-50(21-29-5-1-9-36(46-29)40(52)53)22-30-6-2-10-37(47-30)41(54)55)45-34(20-35)26-51(23-31-7-3-11-38(48-31)42(56)57)24-32-8-4-12-39(49-32)43(58)59/h1-16,19-20H,17-18,21-26,44H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKeyJBCRVTYLEBMACO-UHFFFAOYSA-N
XLogP5.06
TPSA255.38 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.84
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 155133120) is 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is Nc1ccc(CCOc2cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)nc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)c2)cc1.
What is the InChIKey of 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is JBCRVTYLEBMACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N8O9/c44-28-15-13-27(14-16-28)17-18-60-35-19-33(25-50(21-29-5-1-9-36(46-29)40(52)53)22-30-6-2-10-37(47-30)41(54)55)45-34(20-35)26-51(23-31-7-3-11-38(48-31)42(56)57)24-32-8-4-12-39(49-32)43(58)59/h1-16,19-20H,17-18,21-26,44H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59).
What are the key properties of 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 812.84 g/mol, XLogP of 5.06, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155133120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).