3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea

C36H50FN7O3 — CID 58294749

IUPAC3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)N(CCN1CCCCC1)Cc1ccc(F)c(OCC(C)C)c1
InChIInChI=1S/C36H50FN7O3/c1-26(2)25-47-31-23-27(13-14-29(31)37)24-43(21-20-42-17-8-4-9-18-42)36(45)39-16-7-10-19-44-32(15-22-46-3)41-33-34(44)28-11-5-6-12-30(28)40-35(33)38/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,38,40)(H,39,45)
InChIKeyPMBZPNAMQZADBG-UHFFFAOYSA-N
MW647.84 g/mol
LogP6.01
Rot. Bonds16

About 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea

3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea (PubChem CID 58294749) has the molecular formula C36H50FN7O3 and a molecular weight of 647.84 g/mol. Its IUPAC name is 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea
PubChem CID58294749
Molecular FormulaC36H50FN7O3
Molecular Weight647.84 g/mol
Exact Mass647.40
IUPAC Name3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)N(CCN1CCCCC1)Cc1ccc(F)c(OCC(C)C)c1
InChIInChI=1S/C36H50FN7O3/c1-26(2)25-47-31-23-27(13-14-29(31)37)24-43(21-20-42-17-8-4-9-18-42)36(45)39-16-7-10-19-44-32(15-22-46-3)41-33-34(44)28-11-5-6-12-30(28)40-35(33)38/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,38,40)(H,39,45)
InChIKeyPMBZPNAMQZADBG-UHFFFAOYSA-N
XLogP6.01
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea (CID 58294749) is 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)N(CCN1CCCCC1)Cc1ccc(F)c(OCC(C)C)c1.
What is the InChIKey of 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea?
The InChIKey is PMBZPNAMQZADBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50FN7O3/c1-26(2)25-47-31-23-27(13-14-29(31)37)24-43(21-20-42-17-8-4-9-18-42)36(45)39-16-7-10-19-44-32(15-22-46-3)41-33-34(44)28-11-5-6-12-30(28)40-35(33)38/h5-6,11-14,23,26H,4,7-10,15-22,24-25H2,1-3H3,(H2,38,40)(H,39,45).
What are the key properties of 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea?
3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea has a molecular weight of 647.84 g/mol, XLogP of 6.01, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[[4-fluoro-3-(2-methylpropoxy)phenyl]methyl]-1-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 58294749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).