[3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate

C46H62N8O9 — CID 143136883

IUPAC[3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESCCOCc1nc2c(NC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C46H62N8O9/c1-11-59-25-33-49-35-37(53(33)27-43(3,4)57)29-17-13-15-19-31(29)47-39(35)51-41(55)61-23-21-45(7,8)62-24-22-46(9,10)63-42(56)52-40-36-38(30-18-14-16-20-32(30)48-40)54(28-44(5,6)58)34(50-36)26-60-12-2/h13-20,57-58H,11-12,21-28H2,1-10H3,(H,47,51,55)(H,48,52,56)
InChIKeyXAGPJNAQZPXHML-UHFFFAOYSA-N
MW871.05 g/mol
LogP8.25
Rot. Bonds20

About [3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate

[3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (PubChem CID 143136883) has the molecular formula C46H62N8O9 and a molecular weight of 871.05 g/mol. Its IUPAC name is [3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.

Molecular Properties

Compound Name[3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
PubChem CID143136883
Molecular FormulaC46H62N8O9
Molecular Weight871.05 g/mol
Exact Mass870.46
IUPAC Name[3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESCCOCc1nc2c(NC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C46H62N8O9/c1-11-59-25-33-49-35-37(53(33)27-43(3,4)57)29-17-13-15-19-31(29)47-39(35)51-41(55)61-23-21-45(7,8)62-24-22-46(9,10)63-42(56)52-40-36-38(30-18-14-16-20-32(30)48-40)54(28-44(5,6)58)34(50-36)26-60-12-2/h13-20,57-58H,11-12,21-28H2,1-10H3,(H,47,51,55)(H,48,52,56)
InChIKeyXAGPJNAQZPXHML-UHFFFAOYSA-N
XLogP8.25
TPSA206.23 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.05
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The IUPAC name of [3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (CID 143136883) is [3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.
What is the SMILES notation for [3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The canonical SMILES for [3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate is CCOCc1nc2c(NC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O.
What is the InChIKey of [3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The InChIKey is XAGPJNAQZPXHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N8O9/c1-11-59-25-33-49-35-37(53(33)27-43(3,4)57)29-17-13-15-19-31(29)47-39(35)51-41(55)61-23-21-45(7,8)62-24-22-46(9,10)63-42(56)52-40-36-38(30-18-14-16-20-32(30)48-40)54(28-44(5,6)58)34(50-36)26-60-12-2/h13-20,57-58H,11-12,21-28H2,1-10H3,(H,47,51,55)(H,48,52,56).
What are the key properties of [3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
[3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate has a molecular weight of 871.05 g/mol, XLogP of 8.25, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3-methylbutoxy]-3-methylbutyl] N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate is sourced from PubChem (CID 143136883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).