3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide

C75H104N14O10S — CID 159641553

IUPAC3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCC(=O)NCCCOCCOCCOCCCN)cc1.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCC(=O)NCCCOCCOCCOCCCSC#N)cc1
InChIInChI=1S/C38H51N7O5S.C37H53N7O5/c1-2-3-11-33-44-36-37(31-9-4-5-10-32(31)43-38(36)40)45(33)27-30-16-14-29(15-17-30)26-42-35(47)13-6-12-34(46)41-18-7-19-48-21-23-50-24-22-49-20-8-25-51-28-39;1-2-3-11-32-43-35-36(30-9-4-5-10-31(30)42-37(35)39)44(32)27-29-16-14-28(15-17-29)26-41-34(46)13-6-12-33(45)40-19-8-21-48-23-25-49-24-22-47-20-7-18-38/h4-5,9-10,14-17H,2-3,6-8,11-13,18-27H2,1H3,(H2,40,43)(H,41,46)(H,42,47);4-5,9-10,14-17H,2-3,6-8,11-13,18-27,38H2,1H3,(H2,39,42)(H,40,45)(H,41,46)
InChIKeyMQKMTZFRYHBLPC-UHFFFAOYSA-N
MW1393.81 g/mol
LogP9.75
Rot. Bonds49

About 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide

3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide (PubChem CID 159641553) has the molecular formula C75H104N14O10S and a molecular weight of 1393.81 g/mol. Its IUPAC name is 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide.

Molecular Properties

Compound Name3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide
PubChem CID159641553
Molecular FormulaC75H104N14O10S
Molecular Weight1393.81 g/mol
Exact Mass1392.78
IUPAC Name3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCC(=O)NCCCOCCOCCOCCCN)cc1.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCC(=O)NCCCOCCOCCOCCCSC#N)cc1
InChIInChI=1S/C38H51N7O5S.C37H53N7O5/c1-2-3-11-33-44-36-37(31-9-4-5-10-32(31)43-38(36)40)45(33)27-30-16-14-29(15-17-30)26-42-35(47)13-6-12-34(46)41-18-7-19-48-21-23-50-24-22-49-20-8-25-51-28-39;1-2-3-11-32-43-35-36(30-9-4-5-10-31(30)42-37(35)39)44(32)27-29-16-14-28(15-17-29)26-41-34(46)13-6-12-33(45)40-19-8-21-48-23-25-49-24-22-47-20-7-18-38/h4-5,9-10,14-17H,2-3,6-8,11-13,18-27H2,1H3,(H2,40,43)(H,41,46)(H,42,47);4-5,9-10,14-17H,2-3,6-8,11-13,18-27,38H2,1H3,(H2,39,42)(H,40,45)(H,41,46)
InChIKeyMQKMTZFRYHBLPC-UHFFFAOYSA-N
XLogP9.75
TPSA335.05 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds49
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001393.81
LogP ≤ 59.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide?
The IUPAC name of 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide (CID 159641553) is 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide.
What is the SMILES notation for 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide?
The canonical SMILES for 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCC(=O)NCCCOCCOCCOCCCN)cc1.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCC(=O)NCCCOCCOCCOCCCSC#N)cc1.
What is the InChIKey of 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide?
The InChIKey is MQKMTZFRYHBLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N7O5S.C37H53N7O5/c1-2-3-11-33-44-36-37(31-9-4-5-10-32(31)43-38(36)40)45(33)27-30-16-14-29(15-17-30)26-42-35(47)13-6-12-34(46)41-18-7-19-48-21-23-50-24-22-49-20-8-25-51-28-39;1-2-3-11-32-43-35-36(30-9-4-5-10-31(30)42-37(35)39)44(32)27-29-16-14-28(15-17-29)26-41-34(46)13-6-12-33(45)40-19-8-21-48-23-25-49-24-22-47-20-7-18-38/h4-5,9-10,14-17H,2-3,6-8,11-13,18-27H2,1H3,(H2,40,43)(H,41,46)(H,42,47);4-5,9-10,14-17H,2-3,6-8,11-13,18-27,38H2,1H3,(H2,39,42)(H,40,45)(H,41,46).
What are the key properties of 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide?
3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide has a molecular weight of 1393.81 g/mol, XLogP of 9.75, 49 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-[[5-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl thiocyanate;N'-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pentanediamide is sourced from PubChem (CID 159641553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).