1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea

C44H54N12O2 — CID 10101783

IUPAC1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1cccc(NC(=O)NCCCCn2c(CCCC)nc3c(N)nc4ccccc4c32)c1
InChIInChI=1S/C44H54N12O2/c1-3-5-22-35-53-37-39(31-18-7-9-20-33(31)51-41(37)45)55(35)26-13-11-24-47-43(57)49-29-16-15-17-30(28-29)50-44(58)48-25-12-14-27-56-36(23-6-4-2)54-38-40(56)32-19-8-10-21-34(32)52-42(38)46/h7-10,15-21,28H,3-6,11-14,22-27H2,1-2H3,(H2,45,51)(H2,46,52)(H2,47,49,57)(H2,48,50,58)
InChIKeyQOTHMCPEFGRWHH-UHFFFAOYSA-N
MW783.00 g/mol
LogP8.54
Rot. Bonds18

About 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea

1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea (PubChem CID 10101783) has the molecular formula C44H54N12O2 and a molecular weight of 783.00 g/mol. Its IUPAC name is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea
PubChem CID10101783
Molecular FormulaC44H54N12O2
Molecular Weight783.00 g/mol
Exact Mass782.45
IUPAC Name1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1cccc(NC(=O)NCCCCn2c(CCCC)nc3c(N)nc4ccccc4c32)c1
InChIInChI=1S/C44H54N12O2/c1-3-5-22-35-53-37-39(31-18-7-9-20-33(31)51-41(37)45)55(35)26-13-11-24-47-43(57)49-29-16-15-17-30(28-29)50-44(58)48-25-12-14-27-56-36(23-6-4-2)54-38-40(56)32-19-8-10-21-34(32)52-42(38)46/h7-10,15-21,28H,3-6,11-14,22-27H2,1-2H3,(H2,45,51)(H2,46,52)(H2,47,49,57)(H2,48,50,58)
InChIKeyQOTHMCPEFGRWHH-UHFFFAOYSA-N
XLogP8.54
TPSA195.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.00
LogP ≤ 58.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea?
The IUPAC name of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea (CID 10101783) is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1cccc(NC(=O)NCCCCn2c(CCCC)nc3c(N)nc4ccccc4c32)c1.
What is the InChIKey of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea?
The InChIKey is QOTHMCPEFGRWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N12O2/c1-3-5-22-35-53-37-39(31-18-7-9-20-33(31)51-41(37)45)55(35)26-13-11-24-47-43(57)49-29-16-15-17-30(28-29)50-44(58)48-25-12-14-27-56-36(23-6-4-2)54-38-40(56)32-19-8-10-21-34(32)52-42(38)46/h7-10,15-21,28H,3-6,11-14,22-27H2,1-2H3,(H2,45,51)(H2,46,52)(H2,47,49,57)(H2,48,50,58).
What are the key properties of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea?
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea has a molecular weight of 783.00 g/mol, XLogP of 8.54, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenyl]urea is sourced from PubChem (CID 10101783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).