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

C20H33N3 — CID 70814031

IUPAC3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C2=CCC(N3CCN(CC)C(C)C3)C=C2)C1
InChIInChI=1S/C20H33N3/c1-4-21-14-18-12-20(18,15-21)17-6-8-19(9-7-17)23-11-10-22(5-2)16(3)13-23/h6-8,16,18-19H,4-5,9-15H2,1-3H3
InChIKeyQMKQLNDUFAYUEO-UHFFFAOYSA-N
MW315.51 g/mol
LogP2.61
Rot. Bonds4

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

3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 70814031) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is 3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID70814031
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C2=CCC(N3CCN(CC)C(C)C3)C=C2)C1
InChIInChI=1S/C20H33N3/c1-4-21-14-18-12-20(18,15-21)17-6-8-19(9-7-17)23-11-10-22(5-2)16(3)13-23/h6-8,16,18-19H,4-5,9-15H2,1-3H3
InChIKeyQMKQLNDUFAYUEO-UHFFFAOYSA-N
XLogP2.61
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (CID 70814031) is 3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is CCN1CC2CC2(C2=CCC(N3CCN(CC)C(C)C3)C=C2)C1.
What is the InChIKey of 3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is QMKQLNDUFAYUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3/c1-4-21-14-18-12-20(18,15-21)17-6-8-19(9-7-17)23-11-10-22(5-2)16(3)13-23/h6-8,16,18-19H,4-5,9-15H2,1-3H3.
What are the key properties of 3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 315.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-(4-ethyl-3-methylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70814031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).