methanol;methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate

C33H29N9O8 — CID 139123614

About methanol;methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate

methanol;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 139123614) has the molecular formula C33H29N9O8 and a molecular weight of 679.65 g/mol. Its IUPAC name is methanol;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 Name: methanol;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: 139123614
• Molecular Formula: C33H29N9O8
• Molecular Weight: 679.65 g/mol
• Exact Mass: 679.21
• IUPAC Name: methanol;methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate
• SMILES: CO.COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(N)n5)n4)n3)n2)c1O
• InChI: InChI=1S/C32H25N9O7.CH4O/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;1-2/h2-16,42H,1H3,(H2,33,34)(H,38,43)(H,35,40,45)(H,36,39,44)(H,37,41,46);2H,1H3
• InChIKey: VQRGUEWACZAHKC-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 260.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanol;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 methanol;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 139123614) is methanol;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 methanol;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 methanol;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 CO.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 methanol;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 VQRGUEWACZAHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N9O7.CH4O/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;1-2/h2-16,42H,1H3,(H2,33,34)(H,38,43)(H,35,40,45)(H,36,39,44)(H,37,41,46);2H,1H3.

What are the key properties of methanol;methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate?

methanol;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 679.65 g/mol, XLogP of 2.96, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;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 139123614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).