tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate

C26H27BrN4O3 — CID 90182372

IUPACtert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)CC1
InChIInChI=1S/C26H27BrN4O3/c1-26(2,3)34-25(33)30-12-10-17(11-13-30)16-4-7-19(8-5-16)31-23-20-14-18(27)6-9-21(20)28-15-22(23)29-24(31)32/h4-9,14-15,17H,10-13H2,1-3H3,(H,29,32)
InChIKeyRDLDGIXIDXVSCR-UHFFFAOYSA-N
MW523.43 g/mol
LogP5.74
Rot. Bonds2

About tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 90182372) has the molecular formula C26H27BrN4O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate
PubChem CID90182372
Molecular FormulaC26H27BrN4O3
Molecular Weight523.43 g/mol
Exact Mass522.13
IUPAC Nametert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)CC1
InChIInChI=1S/C26H27BrN4O3/c1-26(2,3)34-25(33)30-12-10-17(11-13-30)16-4-7-19(8-5-16)31-23-20-14-18(27)6-9-21(20)28-15-22(23)29-24(31)32/h4-9,14-15,17H,10-13H2,1-3H3,(H,29,32)
InChIKeyRDLDGIXIDXVSCR-UHFFFAOYSA-N
XLogP5.74
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate (CID 90182372) is tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(-n3c(=O)[nH]c4cnc5ccc(Br)cc5c43)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is RDLDGIXIDXVSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3/c1-26(2,3)34-25(33)30-12-10-17(11-13-30)16-4-7-19(8-5-16)31-23-20-14-18(27)6-9-21(20)28-15-22(23)29-24(31)32/h4-9,14-15,17H,10-13H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 523.43 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90182372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).