1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C28H39N5O3 — CID 26742506

IUPAC1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C28H39N5O3/c1-35-25-9-7-23(8-10-25)30-28(34)29-18-24-17-21-11-12-33(24)20-22(21)19-31-13-15-32(16-14-31)26-5-3-4-6-27(26)36-2/h3-10,21-22,24H,11-20H2,1-2H3,(H2,29,30,34)/t21-,22-,24+/m0/s1
InChIKeyVSGAVNHYDZNJIK-WPFOTENUSA-N
MW493.65 g/mol
LogP3.36
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 26742506) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID26742506
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C28H39N5O3/c1-35-25-9-7-23(8-10-25)30-28(34)29-18-24-17-21-11-12-33(24)20-22(21)19-31-13-15-32(16-14-31)26-5-3-4-6-27(26)36-2/h3-10,21-22,24H,11-20H2,1-2H3,(H2,29,30,34)/t21-,22-,24+/m0/s1
InChIKeyVSGAVNHYDZNJIK-WPFOTENUSA-N
XLogP3.36
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 26742506) is 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3OC)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is VSGAVNHYDZNJIK-WPFOTENUSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-35-25-9-7-23(8-10-25)30-28(34)29-18-24-17-21-11-12-33(24)20-22(21)19-31-13-15-32(16-14-31)26-5-3-4-6-27(26)36-2/h3-10,21-22,24H,11-20H2,1-2H3,(H2,29,30,34)/t21-,22-,24+/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 493.65 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 26742506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).