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

C50H58N12O3 — CID 10485829

IUPAC1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccc(Oc2ccc(NC(=O)NCCCCn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIInChI=1S/C50H58N12O3/c1-3-5-19-41-59-43-45(37-15-7-9-17-39(37)57-47(43)51)61(41)31-13-11-29-53-49(63)55-33-21-25-35(26-22-33)65-36-27-23-34(24-28-36)56-50(64)54-30-12-14-32-62-42(20-6-4-2)60-44-46(62)38-16-8-10-18-40(38)58-48(44)52/h7-10,15-18,21-28H,3-6,11-14,19-20,29-32H2,1-2H3,(H2,51,57)(H2,52,58)(H2,53,55,63)(H2,54,56,64)
InChIKeyGHFGYKQEUPGZSK-UHFFFAOYSA-N
MW875.10 g/mol
LogP10.33
Rot. Bonds20

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

1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea (PubChem CID 10485829) has the molecular formula C50H58N12O3 and a molecular weight of 875.10 g/mol. Its IUPAC name is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea
PubChem CID10485829
Molecular FormulaC50H58N12O3
Molecular Weight875.10 g/mol
Exact Mass874.48
IUPAC Name1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccc(Oc2ccc(NC(=O)NCCCCn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIInChI=1S/C50H58N12O3/c1-3-5-19-41-59-43-45(37-15-7-9-17-39(37)57-47(43)51)61(41)31-13-11-29-53-49(63)55-33-21-25-35(26-22-33)65-36-27-23-34(24-28-36)56-50(64)54-30-12-14-32-62-42(20-6-4-2)60-44-46(62)38-16-8-10-18-40(38)58-48(44)52/h7-10,15-18,21-28H,3-6,11-14,19-20,29-32H2,1-2H3,(H2,51,57)(H2,52,58)(H2,53,55,63)(H2,54,56,64)
InChIKeyGHFGYKQEUPGZSK-UHFFFAOYSA-N
XLogP10.33
TPSA204.95 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500875.10
LogP ≤ 510.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea?
The IUPAC name of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea (CID 10485829) is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccc(Oc2ccc(NC(=O)NCCCCn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1.
What is the InChIKey of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea?
The InChIKey is GHFGYKQEUPGZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N12O3/c1-3-5-19-41-59-43-45(37-15-7-9-17-39(37)57-47(43)51)61(41)31-13-11-29-53-49(63)55-33-21-25-35(26-22-33)65-36-27-23-34(24-28-36)56-50(64)54-30-12-14-32-62-42(20-6-4-2)60-44-46(62)38-16-8-10-18-40(38)58-48(44)52/h7-10,15-18,21-28H,3-6,11-14,19-20,29-32H2,1-2H3,(H2,51,57)(H2,52,58)(H2,53,55,63)(H2,54,56,64).
What are the key properties of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea?
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea has a molecular weight of 875.10 g/mol, XLogP of 10.33, 20 rotatable bonds, 6 hydrogen bond donors, and 11 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-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoylamino]phenoxy]phenyl]urea is sourced from PubChem (CID 10485829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).