tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate

C23H33BrN3O4+ — CID 91502703

IUPACtert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate
SMILESCOc1ccc2ccc(Br)c(C(CO)C[N+]3(NC(=O)OC(C)(C)C)CCCCC3)c2n1
InChIInChI=1S/C23H32BrN3O4/c1-23(2,3)31-22(29)26-27(12-6-5-7-13-27)14-17(15-28)20-18(24)10-8-16-9-11-19(30-4)25-21(16)20/h8-11,17,28H,5-7,12-15H2,1-4H3/p+1
InChIKeyTZMRJPJTWIYIBR-UHFFFAOYSA-O
MW495.44 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate

tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate (PubChem CID 91502703) has the molecular formula C23H33BrN3O4+ and a molecular weight of 495.44 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate
PubChem CID91502703
Molecular FormulaC23H33BrN3O4+
Molecular Weight495.44 g/mol
Exact Mass494.16
IUPAC Nametert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate
SMILESCOc1ccc2ccc(Br)c(C(CO)C[N+]3(NC(=O)OC(C)(C)C)CCCCC3)c2n1
InChIInChI=1S/C23H32BrN3O4/c1-23(2,3)31-22(29)26-27(12-6-5-7-13-27)14-17(15-28)20-18(24)10-8-16-9-11-19(30-4)25-21(16)20/h8-11,17,28H,5-7,12-15H2,1-4H3/p+1
InChIKeyTZMRJPJTWIYIBR-UHFFFAOYSA-O
XLogP4.52
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate with MolForge

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Related Compounds

[4-(7-bromo-2-methoxyquinolin-8-yl)-5-hydroxy-2-methylpentan-2-yl] carbamate
CID 140566064
1-(7-bromo-2-methoxyquinolin-8-yl)ethane-1,2-diol
CID 67134747
[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-4-yl]carbamic acid
CID 68531406
tert-butyl N-[1-[2-(7-fluoro-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-4-yl]carbamate
CID 66971140
1-(7-bromo-2-methoxyquinolin-8-yl)-2-[tert-butyl(dimethyl)silyl]oxyethanol
CID 67130989
2-(7-fluoro-2-methoxyquinolin-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 158814860
tert-butyl N-(5-bromo-2-methoxyquinolin-7-yl)carbamate
CID 156572162
methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 68529498
methyl (2S,3R)-2-hydroxy-3-(2-methoxyquinolin-8-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90149690
tert-butyl 4-[2-(7-fluoro-2-methoxyquinolin-8-yl)-3-methoxy-3-oxopropyl]piperazine-1-carboxylate
CID 68554365
tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate
CID 70883923
tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate (CID 91502703) is tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate is COc1ccc2ccc(Br)c(C(CO)C[N+]3(NC(=O)OC(C)(C)C)CCCCC3)c2n1.
What is the InChIKey of tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate?
The InChIKey is TZMRJPJTWIYIBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32BrN3O4/c1-23(2,3)31-22(29)26-27(12-6-5-7-13-27)14-17(15-28)20-18(24)10-8-16-9-11-19(30-4)25-21(16)20/h8-11,17,28H,5-7,12-15H2,1-4H3/p+1.
What are the key properties of tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate?
tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate has a molecular weight of 495.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(7-bromo-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-1-ium-1-yl]carbamate is sourced from PubChem (CID 91502703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).