[(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate

C79H98N12O17 — CID 88573803

IUPAC[(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
SMILESO=C(CC1[C@@H](OC(=O)c2ccc(CCN3CCOCC3)nc2)[C@@H](OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)[C@H](OC(=O)c2ccc(CCN3CCOCC3)nc2)[C@H]1OC(=O)c1ccc(CCN2CCOCC2)nc1)c1ccc(CCN2CCOCC2)nc1
InChIInChI=1S/C79H98N12O17/c92-69(56-1-7-62(80-50-56)13-19-86-25-37-98-38-26-86)49-68-70(104-75(93)57-2-8-63(81-51-57)14-20-87-27-39-99-40-28-87)72(106-77(95)59-4-10-65(83-53-59)16-22-89-31-43-101-44-32-89)74(108-79(97)61-6-12-67(85-55-61)18-24-91-35-47-103-48-36-91)73(107-78(96)60-5-11-66(84-54-60)17-23-90-33-45-102-46-34-90)71(68)105-76(94)58-3-9-64(82-52-58)15-21-88-29-41-100-42-30-88/h1-12,50-55,68,70-74H,13-49H2/t68?,70-,71+,72-,73-,74?/m1/s1
InChIKeyGOHVIWKQEUHCAS-ZCPOVUQVSA-N
MW1487.72 g/mol
LogP3.64
Rot. Bonds31

About [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate

[(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate (PubChem CID 88573803) has the molecular formula C79H98N12O17 and a molecular weight of 1487.72 g/mol. Its IUPAC name is [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
PubChem CID88573803
Molecular FormulaC79H98N12O17
Molecular Weight1487.72 g/mol
Exact Mass1486.72
IUPAC Name[(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate
SMILESO=C(CC1[C@@H](OC(=O)c2ccc(CCN3CCOCC3)nc2)[C@@H](OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)[C@H](OC(=O)c2ccc(CCN3CCOCC3)nc2)[C@H]1OC(=O)c1ccc(CCN2CCOCC2)nc1)c1ccc(CCN2CCOCC2)nc1
InChIInChI=1S/C79H98N12O17/c92-69(56-1-7-62(80-50-56)13-19-86-25-37-98-38-26-86)49-68-70(104-75(93)57-2-8-63(81-51-57)14-20-87-27-39-99-40-28-87)72(106-77(95)59-4-10-65(83-53-59)16-22-89-31-43-101-44-32-89)74(108-79(97)61-6-12-67(85-55-61)18-24-91-35-47-103-48-36-91)73(107-78(96)60-5-11-66(84-54-60)17-23-90-33-45-102-46-34-90)71(68)105-76(94)58-3-9-64(82-52-58)15-21-88-29-41-100-42-30-88/h1-12,50-55,68,70-74H,13-49H2/t68?,70-,71+,72-,73-,74?/m1/s1
InChIKeyGOHVIWKQEUHCAS-ZCPOVUQVSA-N
XLogP3.64
TPSA300.73 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001487.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
The IUPAC name of [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate (CID 88573803) is [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
The canonical SMILES for [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate is O=C(CC1[C@@H](OC(=O)c2ccc(CCN3CCOCC3)nc2)[C@@H](OC(=O)c2ccc(CCN3CCOCC3)nc2)C(OC(=O)c2ccc(CCN3CCOCC3)nc2)[C@H](OC(=O)c2ccc(CCN3CCOCC3)nc2)[C@H]1OC(=O)c1ccc(CCN2CCOCC2)nc1)c1ccc(CCN2CCOCC2)nc1.
What is the InChIKey of [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
The InChIKey is GOHVIWKQEUHCAS-ZCPOVUQVSA-N. The full InChI is InChI=1S/C79H98N12O17/c92-69(56-1-7-62(80-50-56)13-19-86-25-37-98-38-26-86)49-68-70(104-75(93)57-2-8-63(81-51-57)14-20-87-27-39-99-40-28-87)72(106-77(95)59-4-10-65(83-53-59)16-22-89-31-43-101-44-32-89)74(108-79(97)61-6-12-67(85-55-61)18-24-91-35-47-103-48-36-91)73(107-78(96)60-5-11-66(84-54-60)17-23-90-33-45-102-46-34-90)71(68)105-76(94)58-3-9-64(82-52-58)15-21-88-29-41-100-42-30-88/h1-12,50-55,68,70-74H,13-49H2/t68?,70-,71+,72-,73-,74?/m1/s1.
What are the key properties of [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate?
[(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate has a molecular weight of 1487.72 g/mol, XLogP of 3.64, 31 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5S)-2,3,4,5-tetrakis[[6-(2-morpholin-4-ylethyl)pyridine-3-carbonyl]oxy]-6-[2-[6-(2-morpholin-4-ylethyl)-3-pyridinyl]-2-oxoethyl]cyclohexyl] 6-(2-morpholin-4-ylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 88573803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).