13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione

C219H304N6O29 — CID 158993662

IUPAC13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione
SMILESCCCCCCCOc1c(OCCCCCC(=O)CCCOCCCC(=O)Cc2ccc3cc(C(=O)CCCN(CC)CC)cnc3c2)cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1.CCCCCCCOc1cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc(OCCCCCOC)c1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1
InChIInChI=1S/C122H168N4O16.C97H136N2O13/c1-12-17-18-19-33-79-142-121-118(140-77-34-21-23-48-103(127)50-41-73-138-75-43-52-105(129)80-96-64-66-98-84-101(88-123-110(98)82-96)113(132)61-39-71-125(13-2)14-3)86-100(87-119(121)141-78-35-22-24-49-104(128)51-42-74-139-76-44-53-106(130)81-97-65-67-99-85-102(89-124-111(99)83-97)114(133)62-40-72-126(15-4)16-5)112(131)57-25-20-26-63-120(137)122(68-30-27-58-115(134)107-54-36-45-90(6)93(107)9,69-31-28-59-116(135)108-55-37-46-91(7)94(108)10)70-32-29-60-117(136)109-56-38-47-92(8)95(109)11;1-11-14-15-16-30-63-110-93-69-80(70-94(111-64-32-19-29-60-108-10)96(93)112-65-31-18-20-42-82(100)43-37-61-109-62-38-44-83(101)66-78-54-55-79-68-81(71-98-87(79)67-78)89(103)52-36-59-99(12-2)13-3)88(102)48-21-17-22-53-95(107)97(56-26-23-49-90(104)84-45-33-39-72(4)75(84)7,57-27-24-50-91(105)85-46-34-40-73(5)76(85)8)58-28-25-51-92(106)86-47-35-41-74(6)77(86)9/h36-38,45-47,54-56,64-67,82-89H,12-35,39-44,48-53,57-63,68-81H2,1-11H3;33-35,39-41,45-47,54-55,67-71H,11-32,36-38,42-44,48-53,56-66H2,1-10H3
InChIKeyJQLZIFGGROGZRK-UHFFFAOYSA-N
MW3484.85 g/mol
LogP50.26
Rot. Bonds145

About 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione

13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione (PubChem CID 158993662) has the molecular formula C219H304N6O29 and a molecular weight of 3484.85 g/mol. Its IUPAC name is 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione.

Molecular Properties

Compound Name13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione
PubChem CID158993662
Molecular FormulaC219H304N6O29
Molecular Weight3484.85 g/mol
Exact Mass3482.25
IUPAC Name13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione
SMILESCCCCCCCOc1c(OCCCCCC(=O)CCCOCCCC(=O)Cc2ccc3cc(C(=O)CCCN(CC)CC)cnc3c2)cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1.CCCCCCCOc1cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc(OCCCCCOC)c1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1
InChIInChI=1S/C122H168N4O16.C97H136N2O13/c1-12-17-18-19-33-79-142-121-118(140-77-34-21-23-48-103(127)50-41-73-138-75-43-52-105(129)80-96-64-66-98-84-101(88-123-110(98)82-96)113(132)61-39-71-125(13-2)14-3)86-100(87-119(121)141-78-35-22-24-49-104(128)51-42-74-139-76-44-53-106(130)81-97-65-67-99-85-102(89-124-111(99)83-97)114(133)62-40-72-126(15-4)16-5)112(131)57-25-20-26-63-120(137)122(68-30-27-58-115(134)107-54-36-45-90(6)93(107)9,69-31-28-59-116(135)108-55-37-46-91(7)94(108)10)70-32-29-60-117(136)109-56-38-47-92(8)95(109)11;1-11-14-15-16-30-63-110-93-69-80(70-94(111-64-32-19-29-60-108-10)96(93)112-65-31-18-20-42-82(100)43-37-61-109-62-38-44-83(101)66-78-54-55-79-68-81(71-98-87(79)67-78)89(103)52-36-59-99(12-2)13-3)88(102)48-21-17-22-53-95(107)97(56-26-23-49-90(104)84-45-33-39-72(4)75(84)7,57-27-24-50-91(105)85-46-34-40-73(5)76(85)8)58-28-25-51-92(106)86-47-35-41-74(6)77(86)9/h36-38,45-47,54-56,64-67,82-89H,12-35,39-44,48-53,57-63,68-81H2,1-11H3;33-35,39-41,45-47,54-55,67-71H,11-32,36-38,42-44,48-53,56-66H2,1-10H3
InChIKeyJQLZIFGGROGZRK-UHFFFAOYSA-N
XLogP50.26
TPSA465.02 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds145
Heavy Atoms254
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003484.85
LogP ≤ 550.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
The IUPAC name of 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione (CID 158993662) is 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione.
What is the SMILES notation for 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
The canonical SMILES for 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione is CCCCCCCOc1c(OCCCCCC(=O)CCCOCCCC(=O)Cc2ccc3cc(C(=O)CCCN(CC)CC)cnc3c2)cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1.CCCCCCCOc1cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc(OCCCCCOC)c1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1.
What is the InChIKey of 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
The InChIKey is JQLZIFGGROGZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H168N4O16.C97H136N2O13/c1-12-17-18-19-33-79-142-121-118(140-77-34-21-23-48-103(127)50-41-73-138-75-43-52-105(129)80-96-64-66-98-84-101(88-123-110(98)82-96)113(132)61-39-71-125(13-2)14-3)86-100(87-119(121)141-78-35-22-24-49-104(128)51-42-74-139-76-44-53-106(130)81-97-65-67-99-85-102(89-124-111(99)83-97)114(133)62-40-72-126(15-4)16-5)112(131)57-25-20-26-63-120(137)122(68-30-27-58-115(134)107-54-36-45-90(6)93(107)9,69-31-28-59-116(135)108-55-37-46-91(7)94(108)10)70-32-29-60-117(136)109-56-38-47-92(8)95(109)11;1-11-14-15-16-30-63-110-93-69-80(70-94(111-64-32-19-29-60-108-10)96(93)112-65-31-18-20-42-82(100)43-37-61-109-62-38-44-83(101)66-78-54-55-79-68-81(71-98-87(79)67-78)89(103)52-36-59-99(12-2)13-3)88(102)48-21-17-22-53-95(107)97(56-26-23-49-90(104)84-45-33-39-72(4)75(84)7,57-27-24-50-91(105)85-46-34-40-73(5)76(85)8)58-28-25-51-92(106)86-47-35-41-74(6)77(86)9/h36-38,45-47,54-56,64-67,82-89H,12-35,39-44,48-53,57-63,68-81H2,1-11H3;33-35,39-41,45-47,54-55,67-71H,11-32,36-38,42-44,48-53,56-66H2,1-10H3.
What are the key properties of 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione has a molecular weight of 3484.85 g/mol, XLogP of 50.26, 145 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione is sourced from PubChem (CID 158993662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).