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

C24H28N2O2 — CID 3441947

IUPAC1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(C1=NC(C)(C)Cc3ccccc31)=NC(C)(C)C2
InChIInChI=1S/C24H28N2O2/c1-23(2)13-15-9-7-8-10-17(15)21(25-23)22-18-12-20(28-6)19(27-5)11-16(18)14-24(3,4)26-22/h7-12H,13-14H2,1-6H3
InChIKeyTUDDBIBRAYSSQV-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.65
Rot. Bonds3

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

1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline (PubChem CID 3441947) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline.

Molecular Properties

Compound Name1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
PubChem CID3441947
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(C1=NC(C)(C)Cc3ccccc31)=NC(C)(C)C2
InChIInChI=1S/C24H28N2O2/c1-23(2)13-15-9-7-8-10-17(15)21(25-23)22-18-12-20(28-6)19(27-5)11-16(18)14-24(3,4)26-22/h7-12H,13-14H2,1-6H3
InChIKeyTUDDBIBRAYSSQV-UHFFFAOYSA-N
XLogP4.65
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
The IUPAC name of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline (CID 3441947) is 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline.
What is the SMILES notation for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
The canonical SMILES for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline is COc1cc2c(cc1OC)C(C1=NC(C)(C)Cc3ccccc31)=NC(C)(C)C2.
What is the InChIKey of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
The InChIKey is TUDDBIBRAYSSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-23(2)13-15-9-7-8-10-17(15)21(25-23)22-18-12-20(28-6)19(27-5)11-16(18)14-24(3,4)26-22/h7-12H,13-14H2,1-6H3.
What are the key properties of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline?
1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline has a molecular weight of 376.50 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline is sourced from PubChem (CID 3441947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).