4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide

C134H152N24O14 — CID 146491186

IUPAC4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCOCC(COCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)COCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)NC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1
InChIInChI=1S/C134H152N24O14/c1-5-9-37-111-150-123-127(102-28-16-20-32-106(102)146-131(123)135)155(111)77-92-49-41-88(42-50-92)73-139-115(159)61-67-167-84-100(85-168-68-62-116(160)140-74-89-43-51-93(52-44-89)78-156-112(38-10-6-2)151-124-128(156)103-29-17-21-33-107(103)147-132(124)136)144-120(164)65-71-171-82-99(143-119(163)59-60-122(166)154-81-98-27-14-13-25-96(98)57-58-97-26-15-24-36-110(97)154)83-172-72-66-121(165)145-101(86-169-69-63-117(161)141-75-90-45-53-94(54-46-90)79-157-113(39-11-7-3)152-125-129(157)104-30-18-22-34-108(104)148-133(125)137)87-170-70-64-118(162)142-76-91-47-55-95(56-48-91)80-158-114(40-12-8-4)153-126-130(158)105-31-19-23-35-109(105)149-134(126)138/h13-36,41-56,99-101H,5-12,37-40,59-87H2,1-4H3,(H2,135,146)(H2,136,147)(H2,137,148)(H2,138,149)(H,139,159)(H,140,160)(H,141,161)(H,142,162)(H,143,163)(H,144,164)(H,145,165)
InChIKeyGHQQMWUYBXEURZ-UHFFFAOYSA-N
MW2322.84 g/mol
LogP17.36
Rot. Bonds64

About 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide (PubChem CID 146491186) has the molecular formula C134H152N24O14 and a molecular weight of 2322.84 g/mol. Its IUPAC name is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide
PubChem CID146491186
Molecular FormulaC134H152N24O14
Molecular Weight2322.84 g/mol
Exact Mass2321.19
IUPAC Name4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCOCC(COCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)COCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)NC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1
InChIInChI=1S/C134H152N24O14/c1-5-9-37-111-150-123-127(102-28-16-20-32-106(102)146-131(123)135)155(111)77-92-49-41-88(42-50-92)73-139-115(159)61-67-167-84-100(85-168-68-62-116(160)140-74-89-43-51-93(52-44-89)78-156-112(38-10-6-2)151-124-128(156)103-29-17-21-33-107(103)147-132(124)136)144-120(164)65-71-171-82-99(143-119(163)59-60-122(166)154-81-98-27-14-13-25-96(98)57-58-97-26-15-24-36-110(97)154)83-172-72-66-121(165)145-101(86-169-69-63-117(161)141-75-90-45-53-94(54-46-90)79-157-113(39-11-7-3)152-125-129(157)104-30-18-22-34-108(104)148-133(125)137)87-170-70-64-118(162)142-76-91-47-55-95(56-48-91)80-158-114(40-12-8-4)153-126-130(158)105-31-19-23-35-109(105)149-134(126)138/h13-36,41-56,99-101H,5-12,37-40,59-87H2,1-4H3,(H2,135,146)(H2,136,147)(H2,137,148)(H2,138,149)(H,139,159)(H,140,160)(H,141,161)(H,142,162)(H,143,163)(H,144,164)(H,145,165)
InChIKeyGHQQMWUYBXEURZ-UHFFFAOYSA-N
XLogP17.36
TPSA506.31 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds64
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002322.84
LogP ≤ 517.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide (CID 146491186) is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCOCC(COCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)COCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)NC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1.
What is the InChIKey of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide?
The InChIKey is GHQQMWUYBXEURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C134H152N24O14/c1-5-9-37-111-150-123-127(102-28-16-20-32-106(102)146-131(123)135)155(111)77-92-49-41-88(42-50-92)73-139-115(159)61-67-167-84-100(85-168-68-62-116(160)140-74-89-43-51-93(52-44-89)78-156-112(38-10-6-2)151-124-128(156)103-29-17-21-33-107(103)147-132(124)136)144-120(164)65-71-171-82-99(143-119(163)59-60-122(166)154-81-98-27-14-13-25-96(98)57-58-97-26-15-24-36-110(97)154)83-172-72-66-121(165)145-101(86-169-69-63-117(161)141-75-90-45-53-94(54-46-90)79-157-113(39-11-7-3)152-125-129(157)104-30-18-22-34-108(104)148-133(125)137)87-170-70-64-118(162)142-76-91-47-55-95(56-48-91)80-158-114(40-12-8-4)153-126-130(158)105-31-19-23-35-109(105)149-134(126)138/h13-36,41-56,99-101H,5-12,37-40,59-87H2,1-4H3,(H2,135,146)(H2,136,147)(H2,137,148)(H2,138,149)(H,139,159)(H,140,160)(H,141,161)(H,142,162)(H,143,163)(H,144,164)(H,145,165).
What are the key properties of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide?
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide has a molecular weight of 2322.84 g/mol, XLogP of 17.36, 64 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[1,3-bis[3-[1,3-bis[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propan-2-yl]-4-oxobutanamide is sourced from PubChem (CID 146491186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).