tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate

C22H27BrN4O3 — CID 118101759

IUPACtert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate
SMILESCn1c(=O)n(C2CCC(NC(=O)OC(C)(C)C)CC2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C22H27BrN4O3/c1-22(2,3)30-20(28)25-14-6-8-15(9-7-14)27-19-16-11-13(23)5-10-17(16)24-12-18(19)26(4)21(27)29/h5,10-12,14-15H,6-9H2,1-4H3,(H,25,28)
InChIKeyJMBZZAKZQXRQNX-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate

tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate (PubChem CID 118101759) has the molecular formula C22H27BrN4O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate
PubChem CID118101759
Molecular FormulaC22H27BrN4O3
Molecular Weight475.39 g/mol
Exact Mass474.13
IUPAC Nametert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate
SMILESCn1c(=O)n(C2CCC(NC(=O)OC(C)(C)C)CC2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C22H27BrN4O3/c1-22(2,3)30-20(28)25-14-6-8-15(9-7-14)27-19-16-11-13(23)5-10-17(16)24-12-18(19)26(4)21(27)29/h5,10-12,14-15H,6-9H2,1-4H3,(H,25,28)
InChIKeyJMBZZAKZQXRQNX-UHFFFAOYSA-N
XLogP4.66
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate (CID 118101759) is tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate is Cn1c(=O)n(C2CCC(NC(=O)OC(C)(C)C)CC2)c2c3cc(Br)ccc3ncc21.
What is the InChIKey of tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate?
The InChIKey is JMBZZAKZQXRQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O3/c1-22(2,3)30-20(28)25-14-6-8-15(9-7-14)27-19-16-11-13(23)5-10-17(16)24-12-18(19)26(4)21(27)29/h5,10-12,14-15H,6-9H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate?
tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate has a molecular weight of 475.39 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 118101759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).