6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid

C26H35FN4O8 — CID 178006751

IUPAC6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCOCCOCCN(Cc3cc(F)cc(C(=O)O)n3)CCOCCOCC2)n1
InChIInChI=1S/C26H35FN4O8/c27-20-16-22(29-24(17-20)26(34)35)19-31-6-10-38-14-12-36-8-4-30(5-9-37-13-15-39-11-7-31)18-21-2-1-3-23(28-21)25(32)33/h1-3,16-17H,4-15,18-19H2,(H,32,33)(H,34,35)
InChIKeyANSPHEDYEULJRS-UHFFFAOYSA-N
MW550.58 g/mol
LogP1.40
Rot. Bonds6

About 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid

6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid (PubChem CID 178006751) has the molecular formula C26H35FN4O8 and a molecular weight of 550.58 g/mol. Its IUPAC name is 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid
PubChem CID178006751
Molecular FormulaC26H35FN4O8
Molecular Weight550.58 g/mol
Exact Mass550.24
IUPAC Name6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCOCCOCCN(Cc3cc(F)cc(C(=O)O)n3)CCOCCOCC2)n1
InChIInChI=1S/C26H35FN4O8/c27-20-16-22(29-24(17-20)26(34)35)19-31-6-10-38-14-12-36-8-4-30(5-9-37-13-15-39-11-7-31)18-21-2-1-3-23(28-21)25(32)33/h1-3,16-17H,4-15,18-19H2,(H,32,33)(H,34,35)
InChIKeyANSPHEDYEULJRS-UHFFFAOYSA-N
XLogP1.40
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid with MolForge

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Related Compounds

6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
2,2'-Bipyridine-6,6'-dicarboxylic Acid
CID 9959961
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
6-[[Carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101447146
6-[[(6-Carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid
CID 132544561
6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164617954
6-[[[(1S)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164628260
6-(1-Piperidinylcarbonyl)-2-pyridinecarboxylic acid
CID 43558285
Methyl 6-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
CID 46394503
[2,2':6',2''-Terpyridine]-6,6''-dicarboxylic acid
CID 22355148
6-[[4-[(6-Carboxypyridin-2-yl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 171715925
6-[[4-[(6-Carboxypyridin-2-yl)methyl]-7-(3-sulfopropyl)-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 171715926

Frequently Asked Questions

What is the IUPAC name of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid?
The IUPAC name of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid (CID 178006751) is 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCOCCOCCN(Cc3cc(F)cc(C(=O)O)n3)CCOCCOCC2)n1.
What is the InChIKey of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid?
The InChIKey is ANSPHEDYEULJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O8/c27-20-16-22(29-24(17-20)26(34)35)19-31-6-10-38-14-12-36-8-4-30(5-9-37-13-15-39-11-7-31)18-21-2-1-3-23(28-21)25(32)33/h1-3,16-17H,4-15,18-19H2,(H,32,33)(H,34,35).
What are the key properties of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid?
6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid has a molecular weight of 550.58 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 178006751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).