3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline

C20H19ClN2 — CID 23160871

IUPAC3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline
SMILESCC1(C)Cc2c(Cl)cccc2C(c2cnc3ccccc3c2)N1
InChIInChI=1S/C20H19ClN2/c1-20(2)11-16-15(7-5-8-17(16)21)19(23-20)14-10-13-6-3-4-9-18(13)22-12-14/h3-10,12,19,23H,11H2,1-2H3
InChIKeyWWOICDJTZLZUBE-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.90
Rot. Bonds1

About 3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline

3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline (PubChem CID 23160871) has the molecular formula C20H19ClN2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline.

Molecular Properties

Compound Name3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline
PubChem CID23160871
Molecular FormulaC20H19ClN2
Molecular Weight322.84 g/mol
Exact Mass322.12
IUPAC Name3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline
SMILESCC1(C)Cc2c(Cl)cccc2C(c2cnc3ccccc3c2)N1
InChIInChI=1S/C20H19ClN2/c1-20(2)11-16-15(7-5-8-17(16)21)19(23-20)14-10-13-6-3-4-9-18(13)22-12-14/h3-10,12,19,23H,11H2,1-2H3
InChIKeyWWOICDJTZLZUBE-UHFFFAOYSA-N
XLogP4.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline?
The IUPAC name of 3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline (CID 23160871) is 3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline.
What is the SMILES notation for 3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline?
The canonical SMILES for 3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline is CC1(C)Cc2c(Cl)cccc2C(c2cnc3ccccc3c2)N1.
What is the InChIKey of 3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline?
The InChIKey is WWOICDJTZLZUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2/c1-20(2)11-16-15(7-5-8-17(16)21)19(23-20)14-10-13-6-3-4-9-18(13)22-12-14/h3-10,12,19,23H,11H2,1-2H3.
What are the key properties of 3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline?
3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline has a molecular weight of 322.84 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)quinoline is sourced from PubChem (CID 23160871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).