5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline

C21H20N2O — CID 135152690

IUPAC5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline
SMILESCOc1cccc2c1CC(C)(C)N=C2c1ccc2ccccc2n1
InChIInChI=1S/C21H20N2O/c1-21(2)13-16-15(8-6-10-19(16)24-3)20(23-21)18-12-11-14-7-4-5-9-17(14)22-18/h4-12H,13H2,1-3H3
InChIKeyLWZDWMDPQDRGTG-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.42
Rot. Bonds2

About 5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline

5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline (PubChem CID 135152690) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline.

Molecular Properties

Compound Name5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline
PubChem CID135152690
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline
SMILESCOc1cccc2c1CC(C)(C)N=C2c1ccc2ccccc2n1
InChIInChI=1S/C21H20N2O/c1-21(2)13-16-15(8-6-10-19(16)24-3)20(23-21)18-12-11-14-7-4-5-9-17(14)22-18/h4-12H,13H2,1-3H3
InChIKeyLWZDWMDPQDRGTG-UHFFFAOYSA-N
XLogP4.42
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline?
The IUPAC name of 5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline (CID 135152690) is 5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline.
What is the SMILES notation for 5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline?
The canonical SMILES for 5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline is COc1cccc2c1CC(C)(C)N=C2c1ccc2ccccc2n1.
What is the InChIKey of 5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline?
The InChIKey is LWZDWMDPQDRGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-21(2)13-16-15(8-6-10-19(16)24-3)20(23-21)18-12-11-14-7-4-5-9-17(14)22-18/h4-12H,13H2,1-3H3.
What are the key properties of 5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline?
5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline has a molecular weight of 316.40 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline is sourced from PubChem (CID 135152690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).