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

C23H31N3O3 — CID 90952076

IUPAC4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCOc1ccccc1N1CCN(CCCn2c(O)c3c(c2O)C2CCC3C2)CC1
InChIInChI=1S/C23H31N3O3/c1-29-19-6-3-2-5-18(19)25-13-11-24(12-14-25)9-4-10-26-22(27)20-16-7-8-17(15-16)21(20)23(26)28/h2-3,5-6,16-17,27-28H,4,7-15H2,1H3
InChIKeyLRDRLJNTKPTUDE-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.48
Rot. Bonds6

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

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90952076) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90952076
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCOc1ccccc1N1CCN(CCCn2c(O)c3c(c2O)C2CCC3C2)CC1
InChIInChI=1S/C23H31N3O3/c1-29-19-6-3-2-5-18(19)25-13-11-24(12-14-25)9-4-10-26-22(27)20-16-7-8-17(15-16)21(20)23(26)28/h2-3,5-6,16-17,27-28H,4,7-15H2,1H3
InChIKeyLRDRLJNTKPTUDE-UHFFFAOYSA-N
XLogP3.48
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 90952076) is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is COc1ccccc1N1CCN(CCCn2c(O)c3c(c2O)C2CCC3C2)CC1.
What is the InChIKey of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is LRDRLJNTKPTUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-29-19-6-3-2-5-18(19)25-13-11-24(12-14-25)9-4-10-26-22(27)20-16-7-8-17(15-16)21(20)23(26)28/h2-3,5-6,16-17,27-28H,4,7-15H2,1H3.
What are the key properties of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 397.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90952076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).