methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C39H52N4O10 — CID 155269074

About methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 155269074) has the molecular formula C39H52N4O10 and a molecular weight of 736.86 g/mol. Its IUPAC name is methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 155269074
• Molecular Formula: C39H52N4O10
• Molecular Weight: 736.86 g/mol
• Exact Mass: 736.37
• IUPAC Name: methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)OC(C)(C)C)cc3)c3cccc(C(=O)OC)n3)CCOCCOCC2)n1
• InChI: InChI=1S/C39H52N4O10/c1-39(2,3)53-36(44)30-14-12-29(13-15-30)35(32-9-7-11-34(41-32)38(46)48-5)43-18-22-51-26-24-49-20-16-42(17-21-50-25-27-52-23-19-43)28-31-8-6-10-33(40-31)37(45)47-4/h6-15,35H,16-28H2,1-5H3
• InChIKey: FVJDOCZIYMZQHK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 148.08 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.86
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 155269074) is methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)OC(C)(C)C)cc3)c3cccc(C(=O)OC)n3)CCOCCOCC2)n1.

What is the InChIKey of methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The InChIKey is FVJDOCZIYMZQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O10/c1-39(2,3)53-36(44)30-14-12-29(13-15-30)35(32-9-7-11-34(41-32)38(46)48-5)43-18-22-51-26-24-49-20-16-42(17-21-50-25-27-52-23-19-43)28-31-8-6-10-33(40-31)37(45)47-4/h6-15,35H,16-28H2,1-5H3.

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

methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 736.86 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155269074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).