6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)

C20H24LuN5O4+2 — CID 164664479

IUPAC6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)
SMILESO=C(O)c1cccc(CN2CC[N-]CCN(Cc3cccc(C(=O)O)n3)CC2)n1.[Lu+3]
InChIInChI=1S/C20H24N5O4.Lu/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6H,7-14H2,(H,26,27)(H,28,29);/q-1;+3
InChIKeyJLCYBVQTRCYGAU-UHFFFAOYSA-N
MW573.41 g/mol
LogP1.56
Rot. Bonds6

About 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)

6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+) (PubChem CID 164664479) has the molecular formula C20H24LuN5O4+2 and a molecular weight of 573.41 g/mol. Its IUPAC name is 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+).

Molecular Properties

Compound Name6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)
PubChem CID164664479
Molecular FormulaC20H24LuN5O4+2
Molecular Weight573.41 g/mol
Exact Mass573.12
IUPAC Name6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)
SMILESO=C(O)c1cccc(CN2CC[N-]CCN(Cc3cccc(C(=O)O)n3)CC2)n1.[Lu+3]
InChIInChI=1S/C20H24N5O4.Lu/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6H,7-14H2,(H,26,27)(H,28,29);/q-1;+3
InChIKeyJLCYBVQTRCYGAU-UHFFFAOYSA-N
XLogP1.56
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)?
The IUPAC name of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+) (CID 164664479) is 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+).
What is the SMILES notation for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)?
The canonical SMILES for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+) is O=C(O)c1cccc(CN2CC[N-]CCN(Cc3cccc(C(=O)O)n3)CC2)n1.[Lu+3].
What is the InChIKey of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)?
The InChIKey is JLCYBVQTRCYGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N5O4.Lu/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6H,7-14H2,(H,26,27)(H,28,29);/q-1;+3.
What are the key properties of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)?
6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+) has a molecular weight of 573.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+) is sourced from PubChem (CID 164664479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).