2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline

C21H25N3 — CID 135152929

IUPAC2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline
SMILESCC1(C)N=C(c2cnc3c(n2)CCCC3)c2ccccc2C1(C)C
InChIInChI=1S/C21H25N3/c1-20(2)15-10-6-5-9-14(15)19(24-21(20,3)4)18-13-22-16-11-7-8-12-17(16)23-18/h5-6,9-10,13H,7-8,11-12H2,1-4H3
InChIKeyHWNDFICIQFVCCE-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.26
Rot. Bonds1

About 2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline

2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline (PubChem CID 135152929) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline.

Molecular Properties

Compound Name2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline
PubChem CID135152929
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline
SMILESCC1(C)N=C(c2cnc3c(n2)CCCC3)c2ccccc2C1(C)C
InChIInChI=1S/C21H25N3/c1-20(2)15-10-6-5-9-14(15)19(24-21(20,3)4)18-13-22-16-11-7-8-12-17(16)23-18/h5-6,9-10,13H,7-8,11-12H2,1-4H3
InChIKeyHWNDFICIQFVCCE-UHFFFAOYSA-N
XLogP4.26
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline?
The IUPAC name of 2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline (CID 135152929) is 2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline.
What is the SMILES notation for 2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline?
The canonical SMILES for 2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline is CC1(C)N=C(c2cnc3c(n2)CCCC3)c2ccccc2C1(C)C.
What is the InChIKey of 2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline?
The InChIKey is HWNDFICIQFVCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-20(2)15-10-6-5-9-14(15)19(24-21(20,3)4)18-13-22-16-11-7-8-12-17(16)23-18/h5-6,9-10,13H,7-8,11-12H2,1-4H3.
What are the key properties of 2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline?
2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline has a molecular weight of 319.45 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4-tetramethylisoquinolin-1-yl)-5,6,7,8-tetrahydroquinoxaline is sourced from PubChem (CID 135152929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).