4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide

C58H87Cl2N9O15 — CID 90168144

IUPAC4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CN3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCn3cnc4c(N)ncc(C(=O)Nc5c(Cl)cncc5Cl)c43)C(=O)O[C@]12C
InChIInChI=1S/C58H87Cl2N9O15/c1-14-40-58(10)48(69(55(75)84-58)17-15-16-68-28-64-43-44(68)36(25-63-51(43)61)52(73)65-42-37(59)26-62-27-38(42)60)32(4)45(70)30(2)23-57(9,77-13)50(83-54-46(71)39(22-31(3)79-54)66(11)29-67-18-20-78-21-19-67)33(5)47(34(6)53(74)81-40)82-41-24-56(8,76-12)49(72)35(7)80-41/h25-28,30-35,39-41,46-50,54,71-72H,14-24,29H2,1-13H3,(H2,61,63)(H,62,65,73)/t30-,31-,32+,33+,34-,35+,39+,40-,41+,46-,47+,48-,49+,50-,54+,56-,57-,58-/m1/s1
InChIKeyZWZYCWGYRJBQCY-XAXYTSCVSA-N
MW1221.29 g/mol
LogP5.94
Rot. Bonds16

About 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide

4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide (PubChem CID 90168144) has the molecular formula C58H87Cl2N9O15 and a molecular weight of 1221.29 g/mol. Its IUPAC name is 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide
PubChem CID90168144
Molecular FormulaC58H87Cl2N9O15
Molecular Weight1221.29 g/mol
Exact Mass1219.57
IUPAC Name4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CN3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCn3cnc4c(N)ncc(C(=O)Nc5c(Cl)cncc5Cl)c43)C(=O)O[C@]12C
InChIInChI=1S/C58H87Cl2N9O15/c1-14-40-58(10)48(69(55(75)84-58)17-15-16-68-28-64-43-44(68)36(25-63-51(43)61)52(73)65-42-37(59)26-62-27-38(42)60)32(4)45(70)30(2)23-57(9,77-13)50(83-54-46(71)39(22-31(3)79-54)66(11)29-67-18-20-78-21-19-67)33(5)47(34(6)53(74)81-40)82-41-24-56(8,76-12)49(72)35(7)80-41/h25-28,30-35,39-41,46-50,54,71-72H,14-24,29H2,1-13H3,(H2,61,63)(H,62,65,73)/t30-,31-,32+,33+,34-,35+,39+,40-,41+,46-,47+,48-,49+,50-,54+,56-,57-,58-/m1/s1
InChIKeyZWZYCWGYRJBQCY-XAXYTSCVSA-N
XLogP5.94
TPSA283.18 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.29
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide?
The IUPAC name of 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide (CID 90168144) is 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide?
The canonical SMILES for 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CN3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCn3cnc4c(N)ncc(C(=O)Nc5c(Cl)cncc5Cl)c43)C(=O)O[C@]12C.
What is the InChIKey of 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide?
The InChIKey is ZWZYCWGYRJBQCY-XAXYTSCVSA-N. The full InChI is InChI=1S/C58H87Cl2N9O15/c1-14-40-58(10)48(69(55(75)84-58)17-15-16-68-28-64-43-44(68)36(25-63-51(43)61)52(73)65-42-37(59)26-62-27-38(42)60)32(4)45(70)30(2)23-57(9,77-13)50(83-54-46(71)39(22-31(3)79-54)66(11)29-67-18-20-78-21-19-67)33(5)47(34(6)53(74)81-40)82-41-24-56(8,76-12)49(72)35(7)80-41/h25-28,30-35,39-41,46-50,54,71-72H,14-24,29H2,1-13H3,(H2,61,63)(H,62,65,73)/t30-,31-,32+,33+,34-,35+,39+,40-,41+,46-,47+,48-,49+,50-,54+,56-,57-,58-/m1/s1.
What are the key properties of 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide?
4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide has a molecular weight of 1221.29 g/mol, XLogP of 5.94, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[3-[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(morpholin-4-ylmethyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]propyl]imidazo[4,5-c]pyridine-7-carboxamide is sourced from PubChem (CID 90168144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).