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

C27H34IN9O4 — CID 176736787

IUPAC2-[4-[[6-(azidomethyl)-2-pyridinyl]methyl]-7-(carboxymethyl)-10-[[6-(2-iodoethynyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES[N-]=[N+]=NCc1cccc(CN2CCN(CC(=O)O)CCN(Cc3cccc(C#CI)n3)CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C27H34IN9O4/c28-8-7-22-3-1-5-24(31-22)18-34-9-13-36(20-26(38)39)15-11-35(12-16-37(14-10-34)21-27(40)41)19-25-6-2-4-23(32-25)17-30-33-29/h1-6H,9-21H2,(H,38,39)(H,40,41)
InChIKeyAFISMWAFAYCBFK-UHFFFAOYSA-N
MW675.53 g/mol
LogP2.12
Rot. Bonds10

About 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

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 (PubChem CID 176736787) has the molecular formula C27H34IN9O4 and a molecular weight of 675.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[[6-(azidomethyl)-2-pyridinyl]methyl]-7-(carboxymethyl)-10-[[6-(2-iodoethynyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID176736787
Molecular FormulaC27H34IN9O4
Molecular Weight675.53 g/mol
Exact Mass675.18
IUPAC Name2-[4-[[6-(azidomethyl)-2-pyridinyl]methyl]-7-(carboxymethyl)-10-[[6-(2-iodoethynyl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES[N-]=[N+]=NCc1cccc(CN2CCN(CC(=O)O)CCN(Cc3cccc(C#CI)n3)CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C27H34IN9O4/c28-8-7-22-3-1-5-24(31-22)18-34-9-13-36(20-26(38)39)15-11-35(12-16-37(14-10-34)21-27(40)41)19-25-6-2-4-23(32-25)17-30-33-29/h1-6H,9-21H2,(H,38,39)(H,40,41)
InChIKeyAFISMWAFAYCBFK-UHFFFAOYSA-N
XLogP2.12
TPSA162.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.53
LogP ≤ 52.12
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [N-]=[N+]=NCc1cccc(CN2CCN(CC(=O)O)CCN(Cc3cccc(C#CI)n3)CCN(CC(=O)O)CC2)n1.
What is the InChIKey of 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?
The InChIKey is AFISMWAFAYCBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34IN9O4/c28-8-7-22-3-1-5-24(31-22)18-34-9-13-36(20-26(38)39)15-11-35(12-16-37(14-10-34)21-27(40)41)19-25-6-2-4-23(32-25)17-30-33-29/h1-6H,9-21H2,(H,38,39)(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 675.53 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176736787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).