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

C31H34N6O3 — CID 163323742

IUPAC1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C31H34N6O3/c1-2-3-8-27-36-28-29(23-6-4-5-7-24(23)35-30(28)32)37(27)19-22-11-9-21(10-12-22)18-34-31(40)33-16-15-20-13-14-25(38)26(39)17-20/h4-7,9-14,17,38-39H,2-3,8,15-16,18-19H2,1H3,(H2,32,35)(H2,33,34,40)
InChIKeyXIUYQOKKDQPUCV-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.01
Rot. Bonds10

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

1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea (PubChem CID 163323742) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea
PubChem CID163323742
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C31H34N6O3/c1-2-3-8-27-36-28-29(23-6-4-5-7-24(23)35-30(28)32)37(27)19-22-11-9-21(10-12-22)18-34-31(40)33-16-15-20-13-14-25(38)26(39)17-20/h4-7,9-14,17,38-39H,2-3,8,15-16,18-19H2,1H3,(H2,32,35)(H2,33,34,40)
InChIKeyXIUYQOKKDQPUCV-UHFFFAOYSA-N
XLogP5.01
TPSA138.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea?
The IUPAC name of 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea (CID 163323742) is 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)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-(3,4-dihydroxyphenyl)ethyl]urea?
The canonical SMILES for 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)NCCc2ccc(O)c(O)c2)cc1.
What is the InChIKey of 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea?
The InChIKey is XIUYQOKKDQPUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-2-3-8-27-36-28-29(23-6-4-5-7-24(23)35-30(28)32)37(27)19-22-11-9-21(10-12-22)18-34-31(40)33-16-15-20-13-14-25(38)26(39)17-20/h4-7,9-14,17,38-39H,2-3,8,15-16,18-19H2,1H3,(H2,32,35)(H2,33,34,40).
What are the key properties of 1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea?
1-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-[2-(3,4-dihydroxyphenyl)ethyl]urea has a molecular weight of 538.65 g/mol, XLogP of 5.01, 10 rotatable bonds, 5 hydrogen bond donors, and 7 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-(3,4-dihydroxyphenyl)ethyl]urea is sourced from PubChem (CID 163323742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).