6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid

C33H32N4O6 — CID 171127206

IUPAC6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(OCCN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)cc2)cc1
InChIInChI=1S/C33H32N4O6/c1-36(2)27-14-9-23(10-15-27)11-18-31(38)24-12-16-28(17-13-24)43-20-19-37(21-25-5-3-7-29(34-25)32(39)40)22-26-6-4-8-30(35-26)33(41)42/h3-18H,19-22H2,1-2H3,(H,39,40)(H,41,42)/b18-11+
InChIKeyKSDMZIJQOWLXLT-WOJGMQOQSA-N
MW580.64 g/mol
LogP4.92
Rot. Bonds14

About 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid

6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 171127206) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID171127206
Molecular FormulaC33H32N4O6
Molecular Weight580.64 g/mol
Exact Mass580.23
IUPAC Name6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(OCCN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)cc2)cc1
InChIInChI=1S/C33H32N4O6/c1-36(2)27-14-9-23(10-15-27)11-18-31(38)24-12-16-28(17-13-24)43-20-19-37(21-25-5-3-7-29(34-25)32(39)40)22-26-6-4-8-30(35-26)33(41)42/h3-18H,19-22H2,1-2H3,(H,39,40)(H,41,42)/b18-11+
InChIKeyKSDMZIJQOWLXLT-WOJGMQOQSA-N
XLogP4.92
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid (CID 171127206) is 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid is CN(C)c1ccc(/C=C/C(=O)c2ccc(OCCN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)cc2)cc1.
What is the InChIKey of 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is KSDMZIJQOWLXLT-WOJGMQOQSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-36(2)27-14-9-23(10-15-27)11-18-31(38)24-12-16-28(17-13-24)43-20-19-37(21-25-5-3-7-29(34-25)32(39)40)22-26-6-4-8-30(35-26)33(41)42/h3-18H,19-22H2,1-2H3,(H,39,40)(H,41,42)/b18-11+.
What are the key properties of 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid?
6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 580.64 g/mol, XLogP of 4.92, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6-carboxy-2-pyridinyl)methyl-[2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171127206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).