6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C32H34N4O6 — CID 155527172

IUPAC6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(CN(CCN(Cc2ccc(OC)cc2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)cc1
InChIInChI=1S/C32H34N4O6/c1-41-27-13-9-23(10-14-27)19-35(21-25-5-3-7-29(33-25)31(37)38)17-18-36(20-24-11-15-28(42-2)16-12-24)22-26-6-4-8-30(34-26)32(39)40/h3-16H,17-22H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyCWMIEAGQVWLUNE-UHFFFAOYSA-N
MW570.65 g/mol
LogP4.59
Rot. Bonds15

About 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 155527172) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID155527172
Molecular FormulaC32H34N4O6
Molecular Weight570.65 g/mol
Exact Mass570.25
IUPAC Name6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(CN(CCN(Cc2ccc(OC)cc2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)cc1
InChIInChI=1S/C32H34N4O6/c1-41-27-13-9-23(10-14-27)19-35(21-25-5-3-7-29(33-25)31(37)38)17-18-36(20-24-11-15-28(42-2)16-12-24)22-26-6-4-8-30(34-26)32(39)40/h3-16H,17-22H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyCWMIEAGQVWLUNE-UHFFFAOYSA-N
XLogP4.59
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 155527172) is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid is COc1ccc(CN(CCN(Cc2ccc(OC)cc2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)cc1.
What is the InChIKey of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is CWMIEAGQVWLUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-41-27-13-9-23(10-14-27)19-35(21-25-5-3-7-29(33-25)31(37)38)17-18-36(20-24-11-15-28(42-2)16-12-24)22-26-6-4-8-30(34-26)32(39)40/h3-16H,17-22H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 570.65 g/mol, XLogP of 4.59, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[(4-methoxyphenyl)methyl]amino]ethyl-[(4-methoxyphenyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155527172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).