1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

C26H28N4O — CID 11495280

IUPAC1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESO=C(Nc1cccc(-c2ccccc2)c1)NC1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C26H28N4O/c31-26(28-23-10-4-9-22(17-23)20-7-2-1-3-8-20)29-25-21-11-14-30(15-12-21)24(25)16-19-6-5-13-27-18-19/h1-10,13,17-18,21,24-25H,11-12,14-16H2,(H2,28,29,31)
InChIKeyCIJPYMVVGNOHTI-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.58
Rot. Bonds5

About 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea

1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (PubChem CID 11495280) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.

Molecular Properties

Compound Name1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
PubChem CID11495280
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESO=C(Nc1cccc(-c2ccccc2)c1)NC1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C26H28N4O/c31-26(28-23-10-4-9-22(17-23)20-7-2-1-3-8-20)29-25-21-11-14-30(15-12-21)24(25)16-19-6-5-13-27-18-19/h1-10,13,17-18,21,24-25H,11-12,14-16H2,(H2,28,29,31)
InChIKeyCIJPYMVVGNOHTI-UHFFFAOYSA-N
XLogP4.58
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea with MolForge

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Related Compounds

1-(3-methoxyphenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 25000593
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 10476928
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045
5-phenyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 71459157
1-(2-methylthiophen-3-yl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 66669578
3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71457319
2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669608
3,5-difluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide;hydrochloride
CID 46847423
3-cyano-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 11508482
2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10429064
(E)-3-(3-bromophenyl)-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 11718836
phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 66757395

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The IUPAC name of 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (CID 11495280) is 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.
What is the SMILES notation for 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The canonical SMILES for 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is O=C(Nc1cccc(-c2ccccc2)c1)NC1C2CCN(CC2)C1Cc1cccnc1.
What is the InChIKey of 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The InChIKey is CIJPYMVVGNOHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c31-26(28-23-10-4-9-22(17-23)20-7-2-1-3-8-20)29-25-21-11-14-30(15-12-21)24(25)16-19-6-5-13-27-18-19/h1-10,13,17-18,21,24-25H,11-12,14-16H2,(H2,28,29,31).
What are the key properties of 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea has a molecular weight of 412.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is sourced from PubChem (CID 11495280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).