2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C34H42N10O4 — CID 176736811

IUPAC2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES[N-]=[N+]=NCc1cc(-c2ccccc2)cc(CN2CCN(CC(=O)O)CCN(Cc3cccc(C#CCN)n3)CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C34H42N10O4/c35-11-5-10-29-8-4-9-30(38-29)23-41-12-16-43(25-33(45)46)18-14-42(15-19-44(17-13-41)26-34(47)48)24-32-21-28(27-6-2-1-3-7-27)20-31(39-32)22-37-40-36/h1-4,6-9,20-21H,11-19,22-26,35H2,(H,45,46)(H,47,48)
InChIKeyBKXUMZWAPQFIFT-UHFFFAOYSA-N
MW654.78 g/mol
LogP2.36
Rot. Bonds11

About 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176736811) has the molecular formula C34H42N10O4 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID176736811
Molecular FormulaC34H42N10O4
Molecular Weight654.78 g/mol
Exact Mass654.34
IUPAC Name2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES[N-]=[N+]=NCc1cc(-c2ccccc2)cc(CN2CCN(CC(=O)O)CCN(Cc3cccc(C#CCN)n3)CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C34H42N10O4/c35-11-5-10-29-8-4-9-30(38-29)23-41-12-16-43(25-33(45)46)18-14-42(15-19-44(17-13-41)26-34(47)48)24-32-21-28(27-6-2-1-3-7-27)20-31(39-32)22-37-40-36/h1-4,6-9,20-21H,11-19,22-26,35H2,(H,45,46)(H,47,48)
InChIKeyBKXUMZWAPQFIFT-UHFFFAOYSA-N
XLogP2.36
TPSA188.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.78
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[6-(azidomethyl)-2-pyridinyl]methyl]-7-(carboxymethyl)-10-[[6-(2-iodoethynyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176736787
2-[4-[[6-[2-(1-adamantyl)ethynyl]-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176736800
2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
CID 162768411
2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673585
2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 101479901
2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid
CID 164663616
4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
CID 177400812
2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71491951
3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid
CID 162768467
2-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 64590131
2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;europium
CID 176736688
2-[28-(carboxymethyl)-16-phenyl-1,10,11,12,20,23,28,31,32-nonazapentacyclo[18.5.5.13,7.114,18.08,12]dotriaconta-3(32),4,6,8,10,14(31),15,17-octaen-23-yl]acetic acid;zinc
CID 176736610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176736811) is 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [N-]=[N+]=NCc1cc(-c2ccccc2)cc(CN2CCN(CC(=O)O)CCN(Cc3cccc(C#CCN)n3)CCN(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BKXUMZWAPQFIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N10O4/c35-11-5-10-29-8-4-9-30(38-29)23-41-12-16-43(25-33(45)46)18-14-42(15-19-44(17-13-41)26-34(47)48)24-32-21-28(27-6-2-1-3-7-27)20-31(39-32)22-37-40-36/h1-4,6-9,20-21H,11-19,22-26,35H2,(H,45,46)(H,47,48).
What are the key properties of 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 654.78 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(3-aminoprop-1-ynyl)-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-4-phenyl-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176736811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).