[3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid

C20H21BrN4O3 — CID 126697868

IUPAC[3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid
SMILESCc1c(Br)ccc2c3c(nc(C4CC(NC(=O)O)C4)n3C)c(=O)n(C3CC3)c12
InChIInChI=1S/C20H21BrN4O3/c1-9-14(21)6-5-13-16(9)25(12-3-4-12)19(26)15-17(13)24(2)18(23-15)10-7-11(8-10)22-20(27)28/h5-6,10-12,22H,3-4,7-8H2,1-2H3,(H,27,28)
InChIKeySUADRTJOORERKL-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.81
Rot. Bonds3

About [3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid

[3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid (PubChem CID 126697868) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is [3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid
PubChem CID126697868
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name[3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid
SMILESCc1c(Br)ccc2c3c(nc(C4CC(NC(=O)O)C4)n3C)c(=O)n(C3CC3)c12
InChIInChI=1S/C20H21BrN4O3/c1-9-14(21)6-5-13-16(9)25(12-3-4-12)19(26)15-17(13)24(2)18(23-15)10-7-11(8-10)22-20(27)28/h5-6,10-12,22H,3-4,7-8H2,1-2H3,(H,27,28)
InChIKeySUADRTJOORERKL-UHFFFAOYSA-N
XLogP3.81
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid?
The IUPAC name of [3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid (CID 126697868) is [3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid.
What is the SMILES notation for [3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid?
The canonical SMILES for [3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid is Cc1c(Br)ccc2c3c(nc(C4CC(NC(=O)O)C4)n3C)c(=O)n(C3CC3)c12.
What is the InChIKey of [3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid?
The InChIKey is SUADRTJOORERKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-9-14(21)6-5-13-16(9)25(12-3-4-12)19(26)15-17(13)24(2)18(23-15)10-7-11(8-10)22-20(27)28/h5-6,10-12,22H,3-4,7-8H2,1-2H3,(H,27,28).
What are the key properties of [3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid?
[3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid has a molecular weight of 445.32 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-bromo-5-cyclopropyl-1,6-dimethyl-4-oxoimidazo[4,5-c]quinolin-2-yl)cyclobutyl]carbamic acid is sourced from PubChem (CID 126697868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).