benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine

C50H67BrN6O10 — CID 159714198

IUPACbenzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine
SMILESCCOC(COc1cc(Br)ccn1)OCC.CCOC(COc1cc(N2C3CCC2CN(C(=O)OCc2ccccc2)C3)ccn1)OCC.O=C(OCc1ccccc1)N1CC2CCC(C1)N2
InChIInChI=1S/C25H33N3O5.C14H18N2O2.C11H16BrNO3/c1-3-30-24(31-4-2)18-32-23-14-20(12-13-26-23)28-21-10-11-22(28)16-27(15-21)25(29)33-17-19-8-6-5-7-9-19;17-14(18-10-11-4-2-1-3-5-11)16-8-12-6-7-13(9-16)15-12;1-3-14-11(15-4-2)8-16-10-7-9(12)5-6-13-10/h5-9,12-14,21-22,24H,3-4,10-11,15-18H2,1-2H3;1-5,12-13,15H,6-10H2;5-7,11H,3-4,8H2,1-2H3
InChIKeyMZFIQYXQKZOFSI-UHFFFAOYSA-N
MW992.02 g/mol
LogP8.23
Rot. Bonds19

About benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine

benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine (PubChem CID 159714198) has the molecular formula C50H67BrN6O10 and a molecular weight of 992.02 g/mol. Its IUPAC name is benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine.

Molecular Properties

Compound Namebenzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine
PubChem CID159714198
Molecular FormulaC50H67BrN6O10
Molecular Weight992.02 g/mol
Exact Mass990.41
IUPAC Namebenzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine
SMILESCCOC(COc1cc(Br)ccn1)OCC.CCOC(COc1cc(N2C3CCC2CN(C(=O)OCc2ccccc2)C3)ccn1)OCC.O=C(OCc1ccccc1)N1CC2CCC(C1)N2
InChIInChI=1S/C25H33N3O5.C14H18N2O2.C11H16BrNO3/c1-3-30-24(31-4-2)18-32-23-14-20(12-13-26-23)28-21-10-11-22(28)16-27(15-21)25(29)33-17-19-8-6-5-7-9-19;17-14(18-10-11-4-2-1-3-5-11)16-8-12-6-7-13(9-16)15-12;1-3-14-11(15-4-2)8-16-10-7-9(12)5-6-13-10/h5-9,12-14,21-22,24H,3-4,10-11,15-18H2,1-2H3;1-5,12-13,15H,6-10H2;5-7,11H,3-4,8H2,1-2H3
InChIKeyMZFIQYXQKZOFSI-UHFFFAOYSA-N
XLogP8.23
TPSA155.51 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.02
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine with MolForge

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Related Compounds

benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine
CID 167712823
benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate
CID 26385033
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 139531020
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 146339977
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate
CID 170625195
tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563467
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150

Frequently Asked Questions

What is the IUPAC name of benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine?
The IUPAC name of benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine (CID 159714198) is benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine.
What is the SMILES notation for benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine?
The canonical SMILES for benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine is CCOC(COc1cc(Br)ccn1)OCC.CCOC(COc1cc(N2C3CCC2CN(C(=O)OCc2ccccc2)C3)ccn1)OCC.O=C(OCc1ccccc1)N1CC2CCC(C1)N2.
What is the InChIKey of benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine?
The InChIKey is MZFIQYXQKZOFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5.C14H18N2O2.C11H16BrNO3/c1-3-30-24(31-4-2)18-32-23-14-20(12-13-26-23)28-21-10-11-22(28)16-27(15-21)25(29)33-17-19-8-6-5-7-9-19;17-14(18-10-11-4-2-1-3-5-11)16-8-12-6-7-13(9-16)15-12;1-3-14-11(15-4-2)8-16-10-7-9(12)5-6-13-10/h5-9,12-14,21-22,24H,3-4,10-11,15-18H2,1-2H3;1-5,12-13,15H,6-10H2;5-7,11H,3-4,8H2,1-2H3.
What are the key properties of benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine?
benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine has a molecular weight of 992.02 g/mol, XLogP of 8.23, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;benzyl 8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;4-bromo-2-(2,2-diethoxyethoxy)pyridine is sourced from PubChem (CID 159714198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).