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

C34H46FN7O3 — CID 58294678

IUPAC1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESCCOc1cc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)ccc1F
InChIInChI=1S/C34H46FN7O3/c1-3-45-29-23-25(13-14-27(29)35)24-41(34(43)37-16-21-40-17-7-4-8-18-40)19-9-10-20-42-30(15-22-44-2)39-31-32(42)26-11-5-6-12-28(26)38-33(31)36/h5-6,11-14,23H,3-4,7-10,15-22,24H2,1-2H3,(H2,36,38)(H,37,43)
InChIKeyLVEHOFQUQDGUAK-UHFFFAOYSA-N
MW619.79 g/mol
LogP5.37
Rot. Bonds15

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

1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 58294678) has the molecular formula C34H46FN7O3 and a molecular weight of 619.79 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID58294678
Molecular FormulaC34H46FN7O3
Molecular Weight619.79 g/mol
Exact Mass619.36
IUPAC Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESCCOc1cc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)ccc1F
InChIInChI=1S/C34H46FN7O3/c1-3-45-29-23-25(13-14-27(29)35)24-41(34(43)37-16-21-40-17-7-4-8-18-40)19-9-10-20-42-30(15-22-44-2)39-31-32(42)26-11-5-6-12-28(26)38-33(31)36/h5-6,11-14,23H,3-4,7-10,15-22,24H2,1-2H3,(H2,36,38)(H,37,43)
InChIKeyLVEHOFQUQDGUAK-UHFFFAOYSA-N
XLogP5.37
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea (CID 58294678) is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea is CCOc1cc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)ccc1F.
What is the InChIKey of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is LVEHOFQUQDGUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN7O3/c1-3-45-29-23-25(13-14-27(29)35)24-41(34(43)37-16-21-40-17-7-4-8-18-40)19-9-10-20-42-30(15-22-44-2)39-31-32(42)26-11-5-6-12-28(26)38-33(31)36/h5-6,11-14,23H,3-4,7-10,15-22,24H2,1-2H3,(H2,36,38)(H,37,43).
What are the key properties of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea?
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 619.79 g/mol, XLogP of 5.37, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-1-[(3-ethoxy-4-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 58294678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).