2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C23H45N3 — CID 138669144

IUPAC2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC(C)(C)N1CCN(CCC2CCCC3CCN(C(C)(C)C)CC23)CC1
InChIInChI=1S/C23H45N3/c1-22(2,3)25-16-14-24(15-17-25)12-10-19-8-7-9-20-11-13-26(18-21(19)20)23(4,5)6/h19-21H,7-18H2,1-6H3
InChIKeyIZAHILURGKOGQE-UHFFFAOYSA-N
MW363.63 g/mol
LogP4.33
Rot. Bonds3

About 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 138669144) has the molecular formula C23H45N3 and a molecular weight of 363.63 g/mol. Its IUPAC name is 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID138669144
Molecular FormulaC23H45N3
Molecular Weight363.63 g/mol
Exact Mass363.36
IUPAC Name2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC(C)(C)N1CCN(CCC2CCCC3CCN(C(C)(C)C)CC23)CC1
InChIInChI=1S/C23H45N3/c1-22(2,3)25-16-14-24(15-17-25)12-10-19-8-7-9-20-11-13-26(18-21(19)20)23(4,5)6/h19-21H,7-18H2,1-6H3
InChIKeyIZAHILURGKOGQE-UHFFFAOYSA-N
XLogP4.33
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.63
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 138669144) is 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CC(C)(C)N1CCN(CCC2CCCC3CCN(C(C)(C)C)CC23)CC1.
What is the InChIKey of 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is IZAHILURGKOGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3/c1-22(2,3)25-16-14-24(15-17-25)12-10-19-8-7-9-20-11-13-26(18-21(19)20)23(4,5)6/h19-21H,7-18H2,1-6H3.
What are the key properties of 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 363.63 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[2-(4-tert-butylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 138669144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).