tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate

C23H31BrN4O3 — CID 154675670

IUPACtert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate
SMILESCCCCc1nc2cnc3cc(Br)ccc3c2n1OCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H31BrN4O3/c1-5-6-9-20-27-19-15-26-18-14-16(24)10-11-17(18)21(19)28(20)30-13-8-7-12-25-22(29)31-23(2,3)4/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,25,29)
InChIKeyMREYMORYIQJKNI-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.42
Rot. Bonds9

About tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate

tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate (PubChem CID 154675670) has the molecular formula C23H31BrN4O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate
PubChem CID154675670
Molecular FormulaC23H31BrN4O3
Molecular Weight491.43 g/mol
Exact Mass490.16
IUPAC Nametert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate
SMILESCCCCc1nc2cnc3cc(Br)ccc3c2n1OCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H31BrN4O3/c1-5-6-9-20-27-19-15-26-18-14-16(24)10-11-17(18)21(19)28(20)30-13-8-7-12-25-22(29)31-23(2,3)4/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,25,29)
InChIKeyMREYMORYIQJKNI-UHFFFAOYSA-N
XLogP5.42
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
CID 86593760
tert-butyl N-(2-butylimidazo[4,5-c]quinolin-1-yl)carbamate
CID 21075818
4-(7-bromo-2-propylimidazo[4,5-c]quinolin-1-yl)butylcarbamic acid
CID 68822265
tert-butyl N-[2-(2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)ethyl]carbamate
CID 22172746
4-[7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl N-tert-butylcarbamate
CID 91324743
tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 86668284
benzyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate;ethane
CID 154666644
S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate
CID 166661227
tert-butyl N-[5-(7-bromo-4-oxo-3H-quinazolin-2-yl)pentyl]carbamate
CID 178029382
tert-butyl N-[2-[2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]carbamate
CID 69417224
tert-butyl N-[5-(1-benzyl-2-butylimidazo[4,5-c]quinolin-8-yl)pent-4-ynyl]carbamate
CID 160837205
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 123998715

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate (CID 154675670) is tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate is CCCCc1nc2cnc3cc(Br)ccc3c2n1OCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate?
The InChIKey is MREYMORYIQJKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O3/c1-5-6-9-20-27-19-15-26-18-14-16(24)10-11-17(18)21(19)28(20)30-13-8-7-12-25-22(29)31-23(2,3)4/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate?
tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate has a molecular weight of 491.43 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(7-bromo-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate is sourced from PubChem (CID 154675670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).