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

C44H60N12O2 — CID 10259691

IUPAC1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)NC1CCC(NC(=O)NCCCCn2c(CCCC)nc3c(N)nc4ccccc4c32)CC1
InChIInChI=1S/C44H60N12O2/c1-3-5-19-35-53-37-39(31-15-7-9-17-33(31)51-41(37)45)55(35)27-13-11-25-47-43(57)49-29-21-23-30(24-22-29)50-44(58)48-26-12-14-28-56-36(20-6-4-2)54-38-40(56)32-16-8-10-18-34(32)52-42(38)46/h7-10,15-18,29-30H,3-6,11-14,19-28H2,1-2H3,(H2,45,51)(H2,46,52)(H2,47,49,57)(H2,48,50,58)
InChIKeyDTGATNORZSUYOS-UHFFFAOYSA-N
MW789.05 g/mol
LogP7.50
Rot. Bonds18

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

1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea (PubChem CID 10259691) has the molecular formula C44H60N12O2 and a molecular weight of 789.05 g/mol. Its IUPAC name is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea
PubChem CID10259691
Molecular FormulaC44H60N12O2
Molecular Weight789.05 g/mol
Exact Mass788.50
IUPAC Name1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)NC1CCC(NC(=O)NCCCCn2c(CCCC)nc3c(N)nc4ccccc4c32)CC1
InChIInChI=1S/C44H60N12O2/c1-3-5-19-35-53-37-39(31-15-7-9-17-33(31)51-41(37)45)55(35)27-13-11-25-47-43(57)49-29-21-23-30(24-22-29)50-44(58)48-26-12-14-28-56-36(20-6-4-2)54-38-40(56)32-16-8-10-18-34(32)52-42(38)46/h7-10,15-18,29-30H,3-6,11-14,19-28H2,1-2H3,(H2,45,51)(H2,46,52)(H2,47,49,57)(H2,48,50,58)
InChIKeyDTGATNORZSUYOS-UHFFFAOYSA-N
XLogP7.50
TPSA195.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.05
LogP ≤ 57.50
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-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]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-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea?
The IUPAC name of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea (CID 10259691) is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea.
What is the SMILES notation for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea?
The canonical SMILES for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)NC1CCC(NC(=O)NCCCCn2c(CCCC)nc3c(N)nc4ccccc4c32)CC1.
What is the InChIKey of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea?
The InChIKey is DTGATNORZSUYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N12O2/c1-3-5-19-35-53-37-39(31-15-7-9-17-33(31)51-41(37)45)55(35)27-13-11-25-47-43(57)49-29-21-23-30(24-22-29)50-44(58)48-26-12-14-28-56-36(20-6-4-2)54-38-40(56)32-16-8-10-18-34(32)52-42(38)46/h7-10,15-18,29-30H,3-6,11-14,19-28H2,1-2H3,(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-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea?
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea has a molecular weight of 789.05 g/mol, XLogP of 7.50, 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-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]cyclohexyl]urea is sourced from PubChem (CID 10259691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).