[2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate

C78H96N12O18 — CID 56592689

IUPAC[2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
SMILESO=C(OC1C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C1OC(=O)c1ccc(CCN2CCOCC2)nc1)c1ccc(CCN2CCOCC2)nc1
InChIInChI=1S/C78H96N12O18/c91-73(55-1-7-61(79-49-55)13-19-85-25-37-97-38-26-85)103-67-68(104-74(92)56-2-8-62(80-50-56)14-20-86-27-39-98-40-28-86)70(106-76(94)58-4-10-64(82-52-58)16-22-88-31-43-100-44-32-88)72(108-78(96)60-6-12-66(84-54-60)18-24-90-35-47-102-48-36-90)71(107-77(95)59-5-11-65(83-53-59)17-23-89-33-45-101-46-34-89)69(67)105-75(93)57-3-9-63(81-51-57)15-21-87-29-41-99-42-30-87/h1-12,49-54,67-72H,13-48H2
InChIKeyTWMSKTPBQYHASR-UHFFFAOYSA-N
MW1489.69 g/mol
LogP2.97
Rot. Bonds30

About [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate

[2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate (PubChem CID 56592689) has the molecular formula C78H96N12O18 and a molecular weight of 1489.69 g/mol. Its IUPAC name is [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
PubChem CID56592689
Molecular FormulaC78H96N12O18
Molecular Weight1489.69 g/mol
Exact Mass1488.70
IUPAC Name[2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
SMILESO=C(OC1C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C1OC(=O)c1ccc(CCN2CCOCC2)nc1)c1ccc(CCN2CCOCC2)nc1
InChIInChI=1S/C78H96N12O18/c91-73(55-1-7-61(79-49-55)13-19-85-25-37-97-38-26-85)103-67-68(104-74(92)56-2-8-62(80-50-56)14-20-86-27-39-98-40-28-86)70(106-76(94)58-4-10-64(82-52-58)16-22-88-31-43-100-44-32-88)72(108-78(96)60-6-12-66(84-54-60)18-24-90-35-47-102-48-36-90)71(107-77(95)59-5-11-65(83-53-59)17-23-89-33-45-101-46-34-89)69(67)105-75(93)57-3-9-63(81-51-57)15-21-87-29-41-99-42-30-87/h1-12,49-54,67-72H,13-48H2
InChIKeyTWMSKTPBQYHASR-UHFFFAOYSA-N
XLogP2.97
TPSA309.96 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001489.69
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
The IUPAC name of [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate (CID 56592689) is [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate.
What is the SMILES notation for [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
The canonical SMILES for [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate is O=C(OC1C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)C1OC(=O)c1ccc(CCN2CCOCC2)nc1)c1ccc(CCN2CCOCC2)nc1.
What is the InChIKey of [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
The InChIKey is TWMSKTPBQYHASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H96N12O18/c91-73(55-1-7-61(79-49-55)13-19-85-25-37-97-38-26-85)103-67-68(104-74(92)56-2-8-62(80-50-56)14-20-86-27-39-98-40-28-86)70(106-76(94)58-4-10-64(82-52-58)16-22-88-31-43-100-44-32-88)72(108-78(96)60-6-12-66(84-54-60)18-24-90-35-47-102-48-36-90)71(107-77(95)59-5-11-65(83-53-59)17-23-89-33-45-101-46-34-89)69(67)105-75(93)57-3-9-63(81-51-57)15-21-87-29-41-99-42-30-87/h1-12,49-54,67-72H,13-48H2.
What are the key properties of [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
[2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate has a molecular weight of 1489.69 g/mol, XLogP of 2.97, 30 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5,6-pentakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 56592689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).