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

C20H24N4O — CID 25009381

IUPAC1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESO=C(Nc1ccccc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H24N4O/c25-20(22-17-6-2-1-3-7-17)23-19-16-8-11-24(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H2,22,23,25)/t18-,19+/m0/s1
InChIKeyXJMWSIAJCSHRJK-RBUKOAKNSA-N
MW336.44 g/mol
LogP2.91
Rot. Bonds4

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

1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (PubChem CID 25009381) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.

Molecular Properties

Compound Name1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
PubChem CID25009381
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
SMILESO=C(Nc1ccccc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H24N4O/c25-20(22-17-6-2-1-3-7-17)23-19-16-8-11-24(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H2,22,23,25)/t18-,19+/m0/s1
InChIKeyXJMWSIAJCSHRJK-RBUKOAKNSA-N
XLogP2.91
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The IUPAC name of 1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea (CID 25009381) is 1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea.
What is the SMILES notation for 1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The canonical SMILES for 1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is O=C(Nc1ccccc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1.
What is the InChIKey of 1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
The InChIKey is XJMWSIAJCSHRJK-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H24N4O/c25-20(22-17-6-2-1-3-7-17)23-19-16-8-11-24(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H2,22,23,25)/t18-,19+/m0/s1.
What are the key properties of 1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea?
1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea has a molecular weight of 336.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea is sourced from PubChem (CID 25009381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).