4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid

C71H96N8O17 — CID 155767580

IUPAC4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid
SMILESCOCCOCCOCCN(CCOCCOCCOC)c1ccc(C#Cc2cc(CN3CCN(CC=O)Cc4cccc(n4)CN(Cc4cc(C#Cc5ccc(N(CCOCCOCCOC)CCOCCOCCOC)cc5)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)cc1
InChIInChI=1S/C71H96N8O17/c1-85-34-38-93-46-42-89-30-25-78(26-31-90-43-47-94-39-35-86-2)66-16-12-58(13-17-66)8-10-60-50-64(73-68(52-60)70(81)82)56-75-20-21-76(24-29-80)54-62-6-5-7-63(72-62)55-77(23-22-75)57-65-51-61(53-69(74-65)71(83)84)11-9-59-14-18-67(19-15-59)79(27-32-91-44-48-95-40-36-87-3)28-33-92-45-49-96-41-37-88-4/h5-7,12-19,29,50-53H,20-28,30-49,54-57H2,1-4H3,(H,81,82)(H,83,84)
InChIKeyZQPXNFBQFRRCFX-UHFFFAOYSA-N
MW1333.59 g/mol
LogP4.92
Rot. Bonds46

About 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid

4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 155767580) has the molecular formula C71H96N8O17 and a molecular weight of 1333.59 g/mol. Its IUPAC name is 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid
PubChem CID155767580
Molecular FormulaC71H96N8O17
Molecular Weight1333.59 g/mol
Exact Mass1332.69
IUPAC Name4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid
SMILESCOCCOCCOCCN(CCOCCOCCOC)c1ccc(C#Cc2cc(CN3CCN(CC=O)Cc4cccc(n4)CN(Cc4cc(C#Cc5ccc(N(CCOCCOCCOC)CCOCCOCCOC)cc5)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)cc1
InChIInChI=1S/C71H96N8O17/c1-85-34-38-93-46-42-89-30-25-78(26-31-90-43-47-94-39-35-86-2)66-16-12-58(13-17-66)8-10-60-50-64(73-68(52-60)70(81)82)56-75-20-21-76(24-29-80)54-62-6-5-7-63(72-62)55-77(23-22-75)57-65-51-61(53-69(74-65)71(83)84)11-9-59-14-18-67(19-15-59)79(27-32-91-44-48-95-40-36-87-3)28-33-92-45-49-96-41-37-88-4/h5-7,12-19,29,50-53H,20-28,30-49,54-57H2,1-4H3,(H,81,82)(H,83,84)
InChIKeyZQPXNFBQFRRCFX-UHFFFAOYSA-N
XLogP4.92
TPSA257.30 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds46
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
CID 102029187
6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 102232789
6-[[6-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid
CID 139550993
6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
CID 155767596
6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid
CID 121299431
1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane
CID 158044454
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;ethane
CID 166074887
6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid
CID 153484978
6-[[4,7-bis[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxylic acid;bis(carbon dioxide);europium(2+);methyl 4-[2-(4-methoxyphenyl)ethynyl]-6-[[4-[[4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyridinyl]methyl]-7-[[6-methyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylate
CID 158550285
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
CID 177035894
methyl 6-[[4-[[6-methoxycarbonyl-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(4-methoxyphenyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
CID 89395015
6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid (CID 155767580) is 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid is COCCOCCOCCN(CCOCCOCCOC)c1ccc(C#Cc2cc(CN3CCN(CC=O)Cc4cccc(n4)CN(Cc4cc(C#Cc5ccc(N(CCOCCOCCOC)CCOCCOCCOC)cc5)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)cc1.
What is the InChIKey of 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is ZQPXNFBQFRRCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H96N8O17/c1-85-34-38-93-46-42-89-30-25-78(26-31-90-43-47-94-39-35-86-2)66-16-12-58(13-17-66)8-10-60-50-64(73-68(52-60)70(81)82)56-75-20-21-76(24-29-80)54-62-6-5-7-63(72-62)55-77(23-22-75)57-65-51-61(53-69(74-65)71(83)84)11-9-59-14-18-67(19-15-59)79(27-32-91-44-48-95-40-36-87-3)28-33-92-45-49-96-41-37-88-4/h5-7,12-19,29,50-53H,20-28,30-49,54-57H2,1-4H3,(H,81,82)(H,83,84).
What are the key properties of 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid?
4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 1333.59 g/mol, XLogP of 4.92, 46 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-[[3-[[4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-9-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155767580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).