3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline

C22H22N2 — CID 90308725

IUPAC3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline
SMILESCc1cc2cc(C3=NC(C)(C)Cc4ccccc43)cnc2cc1C
InChIInChI=1S/C22H22N2/c1-14-9-17-11-18(13-23-20(17)10-15(14)2)21-19-8-6-5-7-16(19)12-22(3,4)24-21/h5-11,13H,12H2,1-4H3
InChIKeyLTMXIBPUTPZVFF-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.02
Rot. Bonds1

About 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline

3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline (PubChem CID 90308725) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline.

Molecular Properties

Compound Name3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline
PubChem CID90308725
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline
SMILESCc1cc2cc(C3=NC(C)(C)Cc4ccccc43)cnc2cc1C
InChIInChI=1S/C22H22N2/c1-14-9-17-11-18(13-23-20(17)10-15(14)2)21-19-8-6-5-7-16(19)12-22(3,4)24-21/h5-11,13H,12H2,1-4H3
InChIKeyLTMXIBPUTPZVFF-UHFFFAOYSA-N
XLogP5.02
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline?
The IUPAC name of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline (CID 90308725) is 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline.
What is the SMILES notation for 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline?
The canonical SMILES for 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline is Cc1cc2cc(C3=NC(C)(C)Cc4ccccc43)cnc2cc1C.
What is the InChIKey of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline?
The InChIKey is LTMXIBPUTPZVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-14-9-17-11-18(13-23-20(17)10-15(14)2)21-19-8-6-5-7-16(19)12-22(3,4)24-21/h5-11,13H,12H2,1-4H3.
What are the key properties of 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline?
3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline has a molecular weight of 314.43 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline is sourced from PubChem (CID 90308725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).