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

C37H49N9O4 — CID 176736800

IUPAC2-[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
SMILES[N-]=[N+]=NCc1cccc(CN2CCN(CC(=O)O)CCN(Cc3cccc(C#CC45CC6CC(CC(C6)C4)C5)n3)CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C37H49N9O4/c38-42-39-23-32-4-2-6-34(41-32)25-44-11-15-45(26-35(47)48)13-9-43(10-14-46(16-12-44)27-36(49)50)24-33-5-1-3-31(40-33)7-8-37-20-28-17-29(21-37)19-30(18-28)22-37/h1-6,28-30H,9-27H2,(H,47,48)(H,49,50)
InChIKeyYWVGUYBPQODQDO-UHFFFAOYSA-N
MW683.86 g/mol
LogP3.95
Rot. Bonds10

About 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

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 (PubChem CID 176736800) has the molecular formula C37H49N9O4 and a molecular weight of 683.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176736800
Molecular FormulaC37H49N9O4
Molecular Weight683.86 g/mol
Exact Mass683.39
IUPAC Name2-[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
SMILES[N-]=[N+]=NCc1cccc(CN2CCN(CC(=O)O)CCN(Cc3cccc(C#CC45CC6CC(CC(C6)C4)C5)n3)CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C37H49N9O4/c38-42-39-23-32-4-2-6-34(41-32)25-44-11-15-45(26-35(47)48)13-9-43(10-14-46(16-12-44)27-36(49)50)24-33-5-1-3-31(40-33)7-8-37-20-28-17-29(21-37)19-30(18-28)22-37/h1-6,28-30H,9-27H2,(H,47,48)(H,49,50)
InChIKeyYWVGUYBPQODQDO-UHFFFAOYSA-N
XLogP3.95
TPSA162.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.86
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-(1-adamantyl)ethynyl]-2-pyridinyl]methyl]-10-[[6-(azidomethyl)-2-pyridinyl]methyl]-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [N-]=[N+]=NCc1cccc(CN2CCN(CC(=O)O)CCN(Cc3cccc(C#CC45CC6CC(CC(C6)C4)C5)n3)CCN(CC(=O)O)CC2)n1.
What is the InChIKey of 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?
The InChIKey is YWVGUYBPQODQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N9O4/c38-42-39-23-32-4-2-6-34(41-32)25-44-11-15-45(26-35(47)48)13-9-43(10-14-46(16-12-44)27-36(49)50)24-33-5-1-3-31(40-33)7-8-37-20-28-17-29(21-37)19-30(18-28)22-37/h1-6,28-30H,9-27H2,(H,47,48)(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 683.86 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176736800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).