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

C22H24N2 — CID 3490165

IUPAC1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(C2=NC(C)(C)Cc3ccccc32)=N1
InChIInChI=1S/C22H24N2/c1-21(2)13-15-9-5-7-11-17(15)19(23-21)20-18-12-8-6-10-16(18)14-22(3,4)24-20/h5-12H,13-14H2,1-4H3
InChIKeyVPDDCFZETSMVOJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.63
Rot. Bonds1

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

1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline (PubChem CID 3490165) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline.

Molecular Properties

Compound Name1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline
PubChem CID3490165
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(C2=NC(C)(C)Cc3ccccc32)=N1
InChIInChI=1S/C22H24N2/c1-21(2)13-15-9-5-7-11-17(15)19(23-21)20-18-12-8-6-10-16(18)14-22(3,4)24-20/h5-12H,13-14H2,1-4H3
InChIKeyVPDDCFZETSMVOJ-UHFFFAOYSA-N
XLogP4.63
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline?
The IUPAC name of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline (CID 3490165) is 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline.
What is the SMILES notation for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline?
The canonical SMILES for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline is CC1(C)Cc2ccccc2C(C2=NC(C)(C)Cc3ccccc32)=N1.
What is the InChIKey of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline?
The InChIKey is VPDDCFZETSMVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2/c1-21(2)13-15-9-5-7-11-17(15)19(23-21)20-18-12-8-6-10-16(18)14-22(3,4)24-20/h5-12H,13-14H2,1-4H3.
What are the key properties of 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline?
1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline has a molecular weight of 316.45 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-4H-isoquinolin-1-yl)-3,3-dimethyl-4H-isoquinoline is sourced from PubChem (CID 3490165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).