1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

C20H23BrN4O — CID 10476928

IUPAC1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H23BrN4O/c21-16-3-5-17(6-4-16)23-20(26)24-19-15-7-10-25(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H2,23,24,26)/t18-,19+/m0/s1
InChIKeyZWXIQEUZDPMEKN-RBUKOAKNSA-N
MW415.34 g/mol
LogP3.67
Rot. Bonds4

About 1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (PubChem CID 10476928) has the molecular formula C20H23BrN4O and a molecular weight of 415.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
PubChem CID10476928
Molecular FormulaC20H23BrN4O
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H23BrN4O/c21-16-3-5-17(6-4-16)23-20(26)24-19-15-7-10-25(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H2,23,24,26)/t18-,19+/m0/s1
InChIKeyZWXIQEUZDPMEKN-RBUKOAKNSA-N
XLogP3.67
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045
1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 11495280
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
CID 10024910
1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 25000593
1-(2-methylthiophen-3-yl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 66669578
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
3,5-difluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide;hydrochloride
CID 46847423
3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71457319
(E)-3-(4-hydroxyphenyl)-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 10316656
3-methyl-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 10088711
2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10429064

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (CID 10476928) is 1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is O=C(Nc1ccc(Br)cc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The InChIKey is ZWXIQEUZDPMEKN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23BrN4O/c21-16-3-5-17(6-4-16)23-20(26)24-19-15-7-10-25(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H2,23,24,26)/t18-,19+/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea has a molecular weight of 415.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is sourced from PubChem (CID 10476928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).