(4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride

C20H23BrClN3O2 — CID 66775508

IUPAC(4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride
SMILESCl.O=C(O)N(c1ccc(Br)cc1)C1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C20H22BrN3O2.ClH/c21-16-3-5-17(6-4-16)24(20(25)26)19-15-7-10-23(11-8-15)18(19)12-14-2-1-9-22-13-14;/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,25,26);1H
InChIKeyMELZJWRDJOVCDB-UHFFFAOYSA-N
MW452.78 g/mol
LogP4.46
Rot. Bonds4

About (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride

(4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride (PubChem CID 66775508) has the molecular formula C20H23BrClN3O2 and a molecular weight of 452.78 g/mol. Its IUPAC name is (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name(4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride
PubChem CID66775508
Molecular FormulaC20H23BrClN3O2
Molecular Weight452.78 g/mol
Exact Mass451.07
IUPAC Name(4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride
SMILESCl.O=C(O)N(c1ccc(Br)cc1)C1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C20H22BrN3O2.ClH/c21-16-3-5-17(6-4-16)24(20(25)26)19-15-7-10-23(11-8-15)18(19)12-14-2-1-9-22-13-14;/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,25,26);1H
InChIKeyMELZJWRDJOVCDB-UHFFFAOYSA-N
XLogP4.46
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.78
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride with MolForge

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Related Compounds

1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 140510089
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
CID 10024910
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 10476928
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
CID 87950120
CID 87950120
3,5-difluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide;hydrochloride
CID 46847423
2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669608
(E)-3-(3-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 11718836
[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylsulfanylphenyl)carbamate
CID 10478705
3-methyl-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 10088711
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)carbamate
CID 10066786
2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-3H-1-benzofuran-2-carboxamide
CID 141229337

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride?
The IUPAC name of (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride (CID 66775508) is (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride.
What is the SMILES notation for (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride?
The canonical SMILES for (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride is Cl.O=C(O)N(c1ccc(Br)cc1)C1C2CCN(CC2)C1Cc1cccnc1.
What is the InChIKey of (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride?
The InChIKey is MELZJWRDJOVCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2.ClH/c21-16-3-5-17(6-4-16)24(20(25)26)19-15-7-10-23(11-8-15)18(19)12-14-2-1-9-22-13-14;/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,25,26);1H.
What are the key properties of (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride?
(4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride has a molecular weight of 452.78 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride is sourced from PubChem (CID 66775508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).