1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea

C75H87N19OS2 — CID 134510393

About 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea

1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea (PubChem CID 134510393) has the molecular formula C75H87N19OS2 and a molecular weight of 1334.79 g/mol. Its IUPAC name is 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea.

Molecular Properties

• Compound Name: 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea
• PubChem CID: 134510393
• Molecular Formula: C75H87N19OS2
• Molecular Weight: 1334.79 g/mol
• Exact Mass: 1333.68
• IUPAC Name: 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCN(CCNC(=S)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)CCNC(=S)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
• InChI: InChI=1S/C75H87N19OS2/c1-4-7-22-61-88-64-67(55-16-10-13-19-58(55)85-70(64)76)92(61)46-52-31-25-49(26-32-52)43-82-73(95)79-37-40-91(41-38-80-74(96)83-44-50-27-33-53(34-28-50)47-93-62(23-8-5-2)89-65-68(93)56-17-11-14-20-59(56)86-71(65)77)42-39-81-75(97)84-45-51-29-35-54(36-30-51)48-94-63(24-9-6-3)90-66-69(94)57-18-12-15-21-60(57)87-72(66)78/h10-21,25-36H,4-9,22-24,37-48H2,1-3H3,(H2,76,85)(H2,77,86)(H2,78,87)(H2,79,82,95)(H2,80,83,96)(H2,81,84,97)
• InChIKey: WGLGPURSGHWXNE-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 262.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1334.79
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea?

The IUPAC name of 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea (CID 134510393) is 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea.

What is the SMILES notation for 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea?

The canonical SMILES for 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCN(CCNC(=S)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)CCNC(=S)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1.

What is the InChIKey of 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea?

The InChIKey is WGLGPURSGHWXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H87N19OS2/c1-4-7-22-61-88-64-67(55-16-10-13-19-58(55)85-70(64)76)92(61)46-52-31-25-49(26-32-52)43-82-73(95)79-37-40-91(41-38-80-74(96)83-44-50-27-33-53(34-28-50)47-93-62(23-8-5-2)89-65-68(93)56-17-11-14-20-59(56)86-71(65)77)42-39-81-75(97)84-45-51-29-35-54(36-30-51)48-94-63(24-9-6-3)90-66-69(94)57-18-12-15-21-60(57)87-72(66)78/h10-21,25-36H,4-9,22-24,37-48H2,1-3H3,(H2,76,85)(H2,77,86)(H2,78,87)(H2,79,82,95)(H2,80,83,96)(H2,81,84,97).

What are the key properties of 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea?

1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea has a molecular weight of 1334.79 g/mol, XLogP of 11.73, 30 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-[bis[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]ethyl]amino]ethyl]urea is sourced from PubChem (CID 134510393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).