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

C21H25BrN4O3 — CID 118101771

IUPACtert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C21H25BrN4O3/c1-21(2,3)29-20(28)25-9-7-14(8-10-25)26-18-15-11-13(22)5-6-16(15)23-12-17(18)24(4)19(26)27/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyFZEVUJJZQXRISO-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.22
Rot. Bonds1

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

tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (PubChem CID 118101771) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
PubChem CID118101771
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Nametert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C21H25BrN4O3/c1-21(2,3)29-20(28)25-9-7-14(8-10-25)26-18-15-11-13(22)5-6-16(15)23-12-17(18)24(4)19(26)27/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyFZEVUJJZQXRISO-UHFFFAOYSA-N
XLogP4.22
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate (CID 118101771) is tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is Cn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2c3cc(Br)ccc3ncc21.
What is the InChIKey of tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
The InChIKey is FZEVUJJZQXRISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-21(2,3)29-20(28)25-9-7-14(8-10-25)26-18-15-11-13(22)5-6-16(15)23-12-17(18)24(4)19(26)27/h5-6,11-12,14H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate has a molecular weight of 461.36 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118101771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).