1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea

C41H49N11O4 — CID 130217816

IUPAC1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea
SMILESCOCCc1nc2c(NCCOCc3nc4c(N)nc5ccccc5c4n3CC(C)(C)N)nc3ccccc3c2n1CCOCCNC(=O)Nc1ccccc1
InChIInChI=1S/C41H49N11O4/c1-41(2,43)26-52-33(50-34-36(52)28-13-7-9-15-30(28)47-38(34)42)25-56-23-18-44-39-35-37(29-14-8-10-16-31(29)48-39)51(32(49-35)17-21-54-3)20-24-55-22-19-45-40(53)46-27-11-5-4-6-12-27/h4-16H,17-26,43H2,1-3H3,(H2,42,47)(H,44,48)(H2,45,46,53)
InChIKeyASYZEYBJUPBVHF-UHFFFAOYSA-N
MW759.92 g/mol
LogP5.46
Rot. Bonds18

About 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea

1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea (PubChem CID 130217816) has the molecular formula C41H49N11O4 and a molecular weight of 759.92 g/mol. Its IUPAC name is 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea
PubChem CID130217816
Molecular FormulaC41H49N11O4
Molecular Weight759.92 g/mol
Exact Mass759.40
IUPAC Name1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea
SMILESCOCCc1nc2c(NCCOCc3nc4c(N)nc5ccccc5c4n3CC(C)(C)N)nc3ccccc3c2n1CCOCCNC(=O)Nc1ccccc1
InChIInChI=1S/C41H49N11O4/c1-41(2,43)26-52-33(50-34-36(52)28-13-7-9-15-30(28)47-38(34)42)25-56-23-18-44-39-35-37(29-14-8-10-16-31(29)48-39)51(32(49-35)17-21-54-3)20-24-55-22-19-45-40(53)46-27-11-5-4-6-12-27/h4-16H,17-26,43H2,1-3H3,(H2,42,47)(H,44,48)(H2,45,46,53)
InChIKeyASYZEYBJUPBVHF-UHFFFAOYSA-N
XLogP5.46
TPSA194.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.92
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea (CID 130217816) is 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea is COCCc1nc2c(NCCOCc3nc4c(N)nc5ccccc5c4n3CC(C)(C)N)nc3ccccc3c2n1CCOCCNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
The InChIKey is ASYZEYBJUPBVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N11O4/c1-41(2,43)26-52-33(50-34-36(52)28-13-7-9-15-30(28)47-38(34)42)25-56-23-18-44-39-35-37(29-14-8-10-16-31(29)48-39)51(32(49-35)17-21-54-3)20-24-55-22-19-45-40(53)46-27-11-5-4-6-12-27/h4-16H,17-26,43H2,1-3H3,(H2,42,47)(H,44,48)(H2,45,46,53).
What are the key properties of 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea has a molecular weight of 759.92 g/mol, XLogP of 5.46, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[2-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]ethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea is sourced from PubChem (CID 130217816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).