4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C28H39N3O3 — CID 123317538

IUPAC4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCOc1ccccc1N1CCN(CC2CCCCC2Cn2c(O)c3c(c2O)C2CCC3C2)CC1
InChIInChI=1S/C28H39N3O3/c1-34-24-9-5-4-8-23(24)30-14-12-29(13-15-30)17-21-6-2-3-7-22(21)18-31-27(32)25-19-10-11-20(16-19)26(25)28(31)33/h4-5,8-9,19-22,32-33H,2-3,6-7,10-18H2,1H3
InChIKeyDTZBOZCKVKSVEE-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.90
Rot. Bonds6

About 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123317538) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID123317538
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCOc1ccccc1N1CCN(CC2CCCCC2Cn2c(O)c3c(c2O)C2CCC3C2)CC1
InChIInChI=1S/C28H39N3O3/c1-34-24-9-5-4-8-23(24)30-14-12-29(13-15-30)17-21-6-2-3-7-22(21)18-31-27(32)25-19-10-11-20(16-19)26(25)28(31)33/h4-5,8-9,19-22,32-33H,2-3,6-7,10-18H2,1H3
InChIKeyDTZBOZCKVKSVEE-UHFFFAOYSA-N
XLogP4.90
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123317538) is 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is COc1ccccc1N1CCN(CC2CCCCC2Cn2c(O)c3c(c2O)C2CCC3C2)CC1.
What is the InChIKey of 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is DTZBOZCKVKSVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-34-24-9-5-4-8-23(24)30-14-12-29(13-15-30)17-21-6-2-3-7-22(21)18-31-27(32)25-19-10-11-20(16-19)26(25)28(31)33/h4-5,8-9,19-22,32-33H,2-3,6-7,10-18H2,1H3.
What are the key properties of 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 465.64 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123317538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).