6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

C25H36N6O4 — CID 171715925

IUPAC6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCN(C)CCCN1CCN(Cc2cccc(C(=O)O)n2)CCN(Cc2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C25H36N6O4/c1-28(2)10-5-11-29-12-14-30(18-20-6-3-8-22(26-20)24(32)33)16-17-31(15-13-29)19-21-7-4-9-23(27-21)25(34)35/h3-4,6-9H,5,10-19H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyPCYMPEWCWVVCFC-UHFFFAOYSA-N
MW484.60 g/mol
LogP1.44
Rot. Bonds10

About 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 171715925) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID171715925
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCN(C)CCCN1CCN(Cc2cccc(C(=O)O)n2)CCN(Cc2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C25H36N6O4/c1-28(2)10-5-11-29-12-14-30(18-20-6-3-8-22(26-20)24(32)33)16-17-31(15-13-29)19-21-7-4-9-23(27-21)25(34)35/h3-4,6-9H,5,10-19H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyPCYMPEWCWVVCFC-UHFFFAOYSA-N
XLogP1.44
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (CID 171715925) is 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is CN(C)CCCN1CCN(Cc2cccc(C(=O)O)n2)CCN(Cc2cccc(C(=O)O)n2)CC1.
What is the InChIKey of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is PCYMPEWCWVVCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-28(2)10-5-11-29-12-14-30(18-20-6-3-8-22(26-20)24(32)33)16-17-31(15-13-29)19-21-7-4-9-23(27-21)25(34)35/h3-4,6-9H,5,10-19H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 484.60 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(6-carboxy-2-pyridinyl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171715925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).