6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline

C21H21N3 — CID 135152874

IUPAC6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline
SMILESCc1cccc2c1C(C)C(C)(C)N=C2c1ccc2nccnc2c1
InChIInChI=1S/C21H21N3/c1-13-6-5-7-16-19(13)14(2)21(3,4)24-20(16)15-8-9-17-18(12-15)23-11-10-22-17/h5-12,14H,1-4H3
InChIKeyKKGKWVFVVSKBQR-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.67
Rot. Bonds1

About 6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline

6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline (PubChem CID 135152874) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline.

Molecular Properties

Compound Name6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline
PubChem CID135152874
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline
SMILESCc1cccc2c1C(C)C(C)(C)N=C2c1ccc2nccnc2c1
InChIInChI=1S/C21H21N3/c1-13-6-5-7-16-19(13)14(2)21(3,4)24-20(16)15-8-9-17-18(12-15)23-11-10-22-17/h5-12,14H,1-4H3
InChIKeyKKGKWVFVVSKBQR-UHFFFAOYSA-N
XLogP4.67
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline
CID 135152557
6-[2-(3-methylphenyl)-3-pyridinyl]quinoxaline
CID 90095667
3,3,4-trimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160875
(3-quinoxalin-6-ylphenyl)methanamine
CID 68623609
5-fluoro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
CID 135152436
5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
CID 135152411
3-methyl-1-(2-methylphenyl)-4-quinoxalin-6-ylpyrazol-5-amine
CID 59286240
6-triphenylen-2-ylquinoxaline
CID 118490639
2-tert-butyl-4-(5,6-dimethyl-3-pyridinyl)-2,8-dimethyl-1,3-benzoxazine
CID 171522807
3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline
CID 135153240
3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline
CID 135153141
3-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1,2-oxazole
CID 22180762

Frequently Asked Questions

What is the IUPAC name of 6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline?
The IUPAC name of 6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline (CID 135152874) is 6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline.
What is the SMILES notation for 6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline?
The canonical SMILES for 6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline is Cc1cccc2c1C(C)C(C)(C)N=C2c1ccc2nccnc2c1.
What is the InChIKey of 6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline?
The InChIKey is KKGKWVFVVSKBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-13-6-5-7-16-19(13)14(2)21(3,4)24-20(16)15-8-9-17-18(12-15)23-11-10-22-17/h5-12,14H,1-4H3.
What are the key properties of 6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline?
6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline has a molecular weight of 315.42 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline is sourced from PubChem (CID 135152874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).