methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate

C35H49N5O8 — CID 168879446

About methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate

methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate (PubChem CID 168879446) has the molecular formula C35H49N5O8 and a molecular weight of 667.80 g/mol. Its IUPAC name is methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate.

Molecular Properties

• Compound Name: methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate
• PubChem CID: 168879446
• Molecular Formula: C35H49N5O8
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.36
• IUPAC Name: methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate
• SMILES: COC(=O)c1cccc(C(c2ccc(N)cc2)N2CCOCCOCCN(Cc3cccc(C)n3)CCOCCOCC2)n1.COC=O
• InChI: InChI=1S/C33H45N5O6.C2H4O2/c1-26-5-3-6-29(35-26)25-37-13-17-41-21-23-43-19-15-38(16-20-44-24-22-42-18-14-37)32(27-9-11-28(34)12-10-27)30-7-4-8-31(36-30)33(39)40-2;1-4-2-3/h3-12,32H,13-25,34H2,1-2H3;2H,1H3
• InChIKey: XRPAVOJVRUJRIQ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 147.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate?

The IUPAC name of methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate (CID 168879446) is methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate.

What is the SMILES notation for methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate?

The canonical SMILES for methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate is COC(=O)c1cccc(C(c2ccc(N)cc2)N2CCOCCOCCN(Cc3cccc(C)n3)CCOCCOCC2)n1.COC=O.

What is the InChIKey of methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate?

The InChIKey is XRPAVOJVRUJRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O6.C2H4O2/c1-26-5-3-6-29(35-26)25-37-13-17-41-21-23-43-19-15-38(16-20-44-24-22-42-18-14-37)32(27-9-11-28(34)12-10-27)30-7-4-8-31(36-30)33(39)40-2;1-4-2-3/h3-12,32H,13-25,34H2,1-2H3;2H,1H3.

What are the key properties of methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate?

methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate has a molecular weight of 667.80 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(4-aminophenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;methyl formate is sourced from PubChem (CID 168879446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).