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

C40H47N11O4 — CID 145348544

IUPAC1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea
SMILESCOCCc1nc2c(NCOCc3nc4c(N)nc5ccccc5c4n3CC(C)(C)N)nc3ccccc3c2n1CCOCCNC(=O)Nc1ccccc1
InChIInChI=1S/C40H47N11O4/c1-40(2,42)24-51-32(49-33-35(51)27-13-7-9-15-29(27)46-37(33)41)23-55-25-44-38-34-36(28-14-8-10-16-30(28)47-38)50(31(48-34)17-20-53-3)19-22-54-21-18-43-39(52)45-26-11-5-4-6-12-26/h4-16H,17-25,42H2,1-3H3,(H2,41,46)(H,44,47)(H2,43,45,52)
InChIKeyHFTWUQXBBFWZEG-UHFFFAOYSA-N
MW745.89 g/mol
LogP5.42
Rot. Bonds17

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

1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea (PubChem CID 145348544) has the molecular formula C40H47N11O4 and a molecular weight of 745.89 g/mol. Its IUPAC name is 1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea
PubChem CID145348544
Molecular FormulaC40H47N11O4
Molecular Weight745.89 g/mol
Exact Mass745.38
IUPAC Name1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea
SMILESCOCCc1nc2c(NCOCc3nc4c(N)nc5ccccc5c4n3CC(C)(C)N)nc3ccccc3c2n1CCOCCNC(=O)Nc1ccccc1
InChIInChI=1S/C40H47N11O4/c1-40(2,42)24-51-32(49-33-35(51)27-13-7-9-15-29(27)46-37(33)41)23-55-25-44-38-34-36(28-14-8-10-16-30(28)47-38)50(31(48-34)17-20-53-3)19-22-54-21-18-43-39(52)45-26-11-5-4-6-12-26/h4-16H,17-25,42H2,1-3H3,(H2,41,46)(H,44,47)(H2,43,45,52)
InChIKeyHFTWUQXBBFWZEG-UHFFFAOYSA-N
XLogP5.42
TPSA194.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.89
LogP ≤ 55.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-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-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea (CID 145348544) is 1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea is COCCc1nc2c(NCOCc3nc4c(N)nc5ccccc5c4n3CC(C)(C)N)nc3ccccc3c2n1CCOCCNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
The InChIKey is HFTWUQXBBFWZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N11O4/c1-40(2,42)24-51-32(49-33-35(51)27-13-7-9-15-29(27)46-37(33)41)23-55-25-44-38-34-36(28-14-8-10-16-30(28)47-38)50(31(48-34)17-20-53-3)19-22-54-21-18-43-39(52)45-26-11-5-4-6-12-26/h4-16H,17-25,42H2,1-3H3,(H2,41,46)(H,44,47)(H2,43,45,52).
What are the key properties of 1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea?
1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea has a molecular weight of 745.89 g/mol, XLogP of 5.42, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[[4-amino-1-(2-amino-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxymethylamino]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-3-phenylurea is sourced from PubChem (CID 145348544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).