1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane

C23H33N3 — CID 70813972

IUPAC1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C2=CCC(N3CCN(C4=CCCC=C4)CC3)C=C2)C1
InChIInChI=1S/C23H33N3/c1-2-24-17-20-16-23(20,18-24)19-8-10-22(11-9-19)26-14-12-25(13-15-26)21-6-4-3-5-7-21/h4,6-10,20,22H,2-3,5,11-18H2,1H3
InChIKeyKQNPMSYWFGEIPI-UHFFFAOYSA-N
MW351.54 g/mol
LogP3.43
Rot. Bonds4

About 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane

1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane (PubChem CID 70813972) has the molecular formula C23H33N3 and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
PubChem CID70813972
Molecular FormulaC23H33N3
Molecular Weight351.54 g/mol
Exact Mass351.27
IUPAC Name1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C2=CCC(N3CCN(C4=CCCC=C4)CC3)C=C2)C1
InChIInChI=1S/C23H33N3/c1-2-24-17-20-16-23(20,18-24)19-8-10-22(11-9-19)26-14-12-25(13-15-26)21-6-4-3-5-7-21/h4,6-10,20,22H,2-3,5,11-18H2,1H3
InChIKeyKQNPMSYWFGEIPI-UHFFFAOYSA-N
XLogP3.43
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane (CID 70813972) is 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane is CCN1CC2CC2(C2=CCC(N3CCN(C4=CCCC=C4)CC3)C=C2)C1.
What is the InChIKey of 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is KQNPMSYWFGEIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3/c1-2-24-17-20-16-23(20,18-24)19-8-10-22(11-9-19)26-14-12-25(13-15-26)21-6-4-3-5-7-21/h4,6-10,20,22H,2-3,5,11-18H2,1H3.
What are the key properties of 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 351.54 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70813972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).