5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid

C34H36N8O8 — CID 142358838

IUPAC5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2CCCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCCN(c3cncc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C34H36N8O8/c43-31(44)23-11-27(19-35-15-23)39-3-1-4-40(28-12-24(32(45)46)16-36-20-28)8-10-42(30-14-26(34(49)50)18-38-22-30)6-2-5-41(9-7-39)29-13-25(33(47)48)17-37-21-29/h11-22H,1-10H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeySXNGMRNYHQHWHX-UHFFFAOYSA-N
MW684.71 g/mol
LogP3.18
Rot. Bonds8

About 5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid

5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid (PubChem CID 142358838) has the molecular formula C34H36N8O8 and a molecular weight of 684.71 g/mol. Its IUPAC name is 5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid
PubChem CID142358838
Molecular FormulaC34H36N8O8
Molecular Weight684.71 g/mol
Exact Mass684.27
IUPAC Name5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N2CCCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCCN(c3cncc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C34H36N8O8/c43-31(44)23-11-27(19-35-15-23)39-3-1-4-40(28-12-24(32(45)46)16-36-20-28)8-10-42(30-14-26(34(49)50)18-38-22-30)6-2-5-41(9-7-39)29-13-25(33(47)48)17-37-21-29/h11-22H,1-10H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeySXNGMRNYHQHWHX-UHFFFAOYSA-N
XLogP3.18
TPSA213.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid (CID 142358838) is 5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(N2CCCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCCN(c3cncc(C(=O)O)c3)CC2)c1.
What is the InChIKey of 5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid?
The InChIKey is SXNGMRNYHQHWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O8/c43-31(44)23-11-27(19-35-15-23)39-3-1-4-40(28-12-24(32(45)46)16-36-20-28)8-10-42(30-14-26(34(49)50)18-38-22-30)6-2-5-41(9-7-39)29-13-25(33(47)48)17-37-21-29/h11-22H,1-10H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid?
5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid has a molecular weight of 684.71 g/mol, XLogP of 3.18, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 142358838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).