6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid

C29H36N4O7 — CID 102429264

IUPAC6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCOCCN(Cc1cccc(C(=O)O)n1)Cc1cc(C)cc(CN(CCOC)Cc2cccc(C(=O)O)n2)c1O
InChIInChI=1S/C29H36N4O7/c1-20-14-21(16-32(10-12-39-2)18-23-6-4-8-25(30-23)28(35)36)27(34)22(15-20)17-33(11-13-40-3)19-24-7-5-9-26(31-24)29(37)38/h4-9,14-15,34H,10-13,16-19H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyNYRPYZZEOSXYSL-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.18
Rot. Bonds16

About 6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid

6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 102429264) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is 6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID102429264
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC Name6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCOCCN(Cc1cccc(C(=O)O)n1)Cc1cc(C)cc(CN(CCOC)Cc2cccc(C(=O)O)n2)c1O
InChIInChI=1S/C29H36N4O7/c1-20-14-21(16-32(10-12-39-2)18-23-6-4-8-25(30-23)28(35)36)27(34)22(15-20)17-33(11-13-40-3)19-24-7-5-9-26(31-24)29(37)38/h4-9,14-15,34H,10-13,16-19H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyNYRPYZZEOSXYSL-UHFFFAOYSA-N
XLogP3.18
TPSA145.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid (CID 102429264) is 6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid is COCCN(Cc1cccc(C(=O)O)n1)Cc1cc(C)cc(CN(CCOC)Cc2cccc(C(=O)O)n2)c1O.
What is the InChIKey of 6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is NYRPYZZEOSXYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-20-14-21(16-32(10-12-39-2)18-23-6-4-8-25(30-23)28(35)36)27(34)22(15-20)17-33(11-13-40-3)19-24-7-5-9-26(31-24)29(37)38/h4-9,14-15,34H,10-13,16-19H2,1-3H3,(H,35,36)(H,37,38).
What are the key properties of 6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 552.63 g/mol, XLogP of 3.18, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-[[(6-carboxy-2-pyridinyl)methyl-(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 102429264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).