5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid

C32H32N8O8 — CID 134541054

IUPAC5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C32H32N8O8/c41-29(42)21-9-25(17-33-13-21)37-1-2-38(26-10-22(30(43)44)14-34-18-26)5-6-40(28-12-24(32(47)48)16-36-20-28)8-7-39(4-3-37)27-11-23(31(45)46)15-35-19-27/h9-20H,1-8H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyHAYZEFULOBBILW-UHFFFAOYSA-N
MW656.66 g/mol
LogP2.40
Rot. Bonds8

About 5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid

5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid (PubChem CID 134541054) has the molecular formula C32H32N8O8 and a molecular weight of 656.66 g/mol. Its IUPAC name is 5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid
PubChem CID134541054
Molecular FormulaC32H32N8O8
Molecular Weight656.66 g/mol
Exact Mass656.23
IUPAC Name5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C32H32N8O8/c41-29(42)21-9-25(17-33-13-21)37-1-2-38(26-10-22(30(43)44)14-34-18-26)5-6-40(28-12-24(32(47)48)16-36-20-28)8-7-39(4-3-37)27-11-23(31(45)46)15-35-19-27/h9-20H,1-8H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyHAYZEFULOBBILW-UHFFFAOYSA-N
XLogP2.40
TPSA213.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid (CID 134541054) is 5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(N2CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CC2)c1.
What is the InChIKey of 5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?
The InChIKey is HAYZEFULOBBILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O8/c41-29(42)21-9-25(17-33-13-21)37-1-2-38(26-10-22(30(43)44)14-34-18-26)5-6-40(28-12-24(32(47)48)16-36-20-28)8-7-39(4-3-37)27-11-23(31(45)46)15-35-19-27/h9-20H,1-8H2,(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?
5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid has a molecular weight of 656.66 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134541054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).