6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid

C30H36N4O7 — CID 166147375

IUPAC6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid
SMILESO=Cc1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOc3ccccc3OCC2)n1
InChIInChI=1S/C30H36N4O7/c35-23-26-7-3-5-24(31-26)21-33-11-15-38-19-20-39-16-12-34(22-25-6-4-8-27(32-25)30(36)37)14-18-41-29-10-2-1-9-28(29)40-17-13-33/h1-10,23H,11-22H2,(H,36,37)
InChIKeyLSILZBMOOFRTDB-UHFFFAOYSA-N
MW564.64 g/mol
LogP2.80
Rot. Bonds6

About 6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid

6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 166147375) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is 6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid
PubChem CID166147375
Molecular FormulaC30H36N4O7
Molecular Weight564.64 g/mol
Exact Mass564.26
IUPAC Name6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid
SMILESO=Cc1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOc3ccccc3OCC2)n1
InChIInChI=1S/C30H36N4O7/c35-23-26-7-3-5-24(31-26)21-33-11-15-38-19-20-39-16-12-34(22-25-6-4-8-27(32-25)30(36)37)14-18-41-29-10-2-1-9-28(29)40-17-13-33/h1-10,23H,11-22H2,(H,36,37)
InChIKeyLSILZBMOOFRTDB-UHFFFAOYSA-N
XLogP2.80
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]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-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid (CID 166147375) is 6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid is O=Cc1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOc3ccccc3OCC2)n1.
What is the InChIKey of 6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is LSILZBMOOFRTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O7/c35-23-26-7-3-5-24(31-26)21-33-11-15-38-19-20-39-16-12-34(22-25-6-4-8-27(32-25)30(36)37)14-18-41-29-10-2-1-9-28(29)40-17-13-33/h1-10,23H,11-22H2,(H,36,37).
What are the key properties of 6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid?
6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 564.64 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[14-[(6-formyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosa-1(22),18,20-trien-5-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166147375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).