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Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate

C32H25N9O7 — CID 139123615

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(N)n5)n4)n3)n2)c1O
InChIInChI=1S/C32H25N9O7/c1-48-32(47)17-7-2-8-18(27(17)42)38-28(43)20-10-4-14-24(35-20)40-30(45)22-12-6-16-26(37-22)41-31(46)21-11-5-15-25(36-21)39-29(44)19-9-3-13-23(33)34-19/h2-16,42H,1H3,(H2,33,34)(H,38,43)(H,35,40,45)(H,36,39,44)(H,37,41,46)
InChIKeyZRZIUAYXJIWACW-UHFFFAOYSA-N
MW647.61 g/mol
LogP3.35
Rot. Bonds9

About Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate

Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate (PubChem CID 139123615) has the molecular formula C32H25N9O7 and a molecular weight of 647.61 g/mol. Its IUPAC name is methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound NameMethyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate
PubChem CID139123615
Molecular FormulaC32H25N9O7
Molecular Weight647.61 g/mol
Exact Mass647.19
IUPAC Namemethyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(N)n5)n4)n3)n2)c1O
InChIInChI=1S/C32H25N9O7/c1-48-32(47)17-7-2-8-18(27(17)42)38-28(43)20-10-4-14-24(35-20)40-30(45)22-12-6-16-26(37-22)41-31(46)21-11-5-15-25(36-21)39-29(44)19-9-3-13-23(33)34-19/h2-16,42H,1H3,(H2,33,34)(H,38,43)(H,35,40,45)(H,36,39,44)(H,37,41,46)
InChIKeyZRZIUAYXJIWACW-UHFFFAOYSA-N
XLogP3.35
TPSA240.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate?
The IUPAC name of Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate (CID 139123615) is methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate?
The canonical SMILES for Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(N)n5)n4)n3)n2)c1O.
What is the InChIKey of Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate?
The InChIKey is ZRZIUAYXJIWACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N9O7/c1-48-32(47)17-7-2-8-18(27(17)42)38-28(43)20-10-4-14-24(35-20)40-30(45)22-12-6-16-26(37-22)41-31(46)21-11-5-15-25(36-21)39-29(44)19-9-3-13-23(33)34-19/h2-16,42H,1H3,(H2,33,34)(H,38,43)(H,35,40,45)(H,36,39,44)(H,37,41,46).
What are the key properties of Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate?
Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate has a molecular weight of 647.61 g/mol, XLogP of 3.35, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 139123615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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