1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol

C23H30N2O — CID 11121672

IUPAC1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
SMILESCCC(O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C23H30N2O/c1-2-20(26)17-24-13-15-25(16-14-24)23-21-9-5-3-7-18(21)11-12-19-8-4-6-10-22(19)23/h3-10,20,23,26H,2,11-17H2,1H3
InChIKeyJPGXLBUXWAMJBG-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.26
Rot. Bonds4

About 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol

1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol (PubChem CID 11121672) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
PubChem CID11121672
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
SMILESCCC(O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C23H30N2O/c1-2-20(26)17-24-13-15-25(16-14-24)23-21-9-5-3-7-18(21)11-12-19-8-4-6-10-22(19)23/h3-10,20,23,26H,2,11-17H2,1H3
InChIKeyJPGXLBUXWAMJBG-UHFFFAOYSA-N
XLogP3.26
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol?
The IUPAC name of 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol (CID 11121672) is 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol.
What is the SMILES notation for 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol?
The canonical SMILES for 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol is CCC(O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol?
The InChIKey is JPGXLBUXWAMJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-2-20(26)17-24-13-15-25(16-14-24)23-21-9-5-3-7-18(21)11-12-19-8-4-6-10-22(19)23/h3-10,20,23,26H,2,11-17H2,1H3.
What are the key properties of 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol?
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol has a molecular weight of 350.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol is sourced from PubChem (CID 11121672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).