methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate

C34H48N4O10 — CID 164765904

About methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate

methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate (PubChem CID 164765904) has the molecular formula C34H48N4O10 and a molecular weight of 672.78 g/mol. Its IUPAC name is methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 164765904
• Molecular Formula: C34H48N4O10
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.34
• IUPAC Name: methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCOC3CC(COC(C)=O)CC3OCC2)n1
• InChI: InChI=1S/C34H48N4O10/c1-25(39)48-24-26-20-31-32(21-26)47-17-13-38(23-28-7-5-9-30(36-28)34(41)43-3)11-15-45-19-18-44-14-10-37(12-16-46-31)22-27-6-4-8-29(35-27)33(40)42-2/h4-9,26,31-32H,10-24H2,1-3H3
• InChIKey: JMNZUSCSMDDVCL-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 148.08 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	2.14
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-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate (CID 164765904) is methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCOC3CC(COC(C)=O)CC3OCC2)n1.

What is the InChIKey of methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate?

The InChIKey is JMNZUSCSMDDVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O10/c1-25(39)48-24-26-20-31-32(21-26)47-17-13-38(23-28-7-5-9-30(36-28)34(41)43-3)11-15-45-19-18-44-14-10-37(12-16-46-31)22-27-6-4-8-29(35-27)33(40)42-2/h4-9,26,31-32H,10-24H2,1-3H3.

What are the key properties of methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate?

methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate has a molecular weight of 672.78 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[20-(acetyloxymethyl)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 164765904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).