methyl 6-[[(1S,18R)-14-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylate

C31H44N4O8 — CID 155283747

About methyl 6-[[(1S,18R)-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-[[(1S,18R)-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 155283747) has the molecular formula C31H44N4O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is methyl 6-[[(1S,18R)-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-[[(1S,18R)-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: 155283747
• Molecular Formula: C31H44N4O8
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.32
• IUPAC Name: methyl 6-[[(1S,18R)-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)CCO[C@@H]3CCC[C@@H]3OCC2)n1
• InChI: InChI=1S/C31H44N4O8/c1-38-30(36)26-8-3-6-24(32-26)22-34-12-16-40-20-21-41-17-13-35(23-25-7-4-9-27(33-25)31(37)39-2)15-19-43-29-11-5-10-28(29)42-18-14-34/h3-4,6-9,28-29H,5,10-23H2,1-2H3/t28-,29+
• InChIKey: QTMFTRGOARRNAG-ISILISOKSA-N
• XLogP: 2.36
• TPSA: 121.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1S,18R)-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-[[(1S,18R)-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 155283747) is methyl 6-[[(1S,18R)-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-[[(1S,18R)-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-[[(1S,18R)-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)CCO[C@@H]3CCC[C@@H]3OCC2)n1.

What is the InChIKey of methyl 6-[[(1S,18R)-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 QTMFTRGOARRNAG-ISILISOKSA-N. The full InChI is InChI=1S/C31H44N4O8/c1-38-30(36)26-8-3-6-24(32-26)22-34-12-16-40-20-21-41-17-13-35(23-25-7-4-9-27(33-25)31(37)39-2)15-19-43-29-11-5-10-28(29)42-18-14-34/h3-4,6-9,28-29H,5,10-23H2,1-2H3/t28-,29+.

What are the key properties of methyl 6-[[(1S,18R)-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-[[(1S,18R)-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 600.71 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(1S,18R)-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 155283747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).