1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline

C18H21N3 — CID 58558662

IUPAC1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline
SMILESCc1ccc2c(C(C)(C)C)nc(-n3cnc(C)c3)cc2c1
InChIInChI=1S/C18H21N3/c1-12-6-7-15-14(8-12)9-16(20-17(15)18(3,4)5)21-10-13(2)19-11-21/h6-11H,1-5H3
InChIKeyYVIBGRBVAFLYRA-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.33
Rot. Bonds1

About 1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline

1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline (PubChem CID 58558662) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline.

Molecular Properties

Compound Name1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline
PubChem CID58558662
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline
SMILESCc1ccc2c(C(C)(C)C)nc(-n3cnc(C)c3)cc2c1
InChIInChI=1S/C18H21N3/c1-12-6-7-15-14(8-12)9-16(20-17(15)18(3,4)5)21-10-13(2)19-11-21/h6-11H,1-5H3
InChIKeyYVIBGRBVAFLYRA-UHFFFAOYSA-N
XLogP4.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline?
The IUPAC name of 1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline (CID 58558662) is 1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline.
What is the SMILES notation for 1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline?
The canonical SMILES for 1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline is Cc1ccc2c(C(C)(C)C)nc(-n3cnc(C)c3)cc2c1.
What is the InChIKey of 1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline?
The InChIKey is YVIBGRBVAFLYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-12-6-7-15-14(8-12)9-16(20-17(15)18(3,4)5)21-10-13(2)19-11-21/h6-11H,1-5H3.
What are the key properties of 1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline?
1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline has a molecular weight of 279.39 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-methyl-3-(4-methylimidazol-1-yl)isoquinoline is sourced from PubChem (CID 58558662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).