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

C27H37N5O2 — CID 40779736

IUPAC1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCOc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C27H37N5O2/c1-34-26-10-6-5-9-25(26)31-15-13-30(14-16-31)19-22-20-32-12-11-21(22)17-24(32)18-28-27(33)29-23-7-3-2-4-8-23/h2-10,21-22,24H,11-20H2,1H3,(H2,28,29,33)/t21-,22-,24+/m0/s1
InChIKeySPNOTEDIWBMPSV-WPFOTENUSA-N
MW463.63 g/mol
LogP3.35
Rot. Bonds7

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

1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (PubChem CID 40779736) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
PubChem CID40779736
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
SMILESCOc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C27H37N5O2/c1-34-26-10-6-5-9-25(26)31-15-13-30(14-16-31)19-22-20-32-12-11-21(22)17-24(32)18-28-27(33)29-23-7-3-2-4-8-23/h2-10,21-22,24H,11-20H2,1H3,(H2,28,29,33)/t21-,22-,24+/m0/s1
InChIKeySPNOTEDIWBMPSV-WPFOTENUSA-N
XLogP3.35
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea (CID 40779736) is 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)Nc2ccccc2)CC1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
The InChIKey is SPNOTEDIWBMPSV-WPFOTENUSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-34-26-10-6-5-9-25(26)31-15-13-30(14-16-31)19-22-20-32-12-11-21(22)17-24(32)18-28-27(33)29-23-7-3-2-4-8-23/h2-10,21-22,24H,11-20H2,1H3,(H2,28,29,33)/t21-,22-,24+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea?
1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea has a molecular weight of 463.63 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 40779736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).