5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline

C20H17ClN2 — CID 135152411

IUPAC5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
SMILESCC1(C)Cc2c(Cl)cccc2C(c2ccc3cccnc3c2)=N1
InChIInChI=1S/C20H17ClN2/c1-20(2)12-16-15(6-3-7-17(16)21)19(23-20)14-9-8-13-5-4-10-22-18(13)11-14/h3-11H,12H2,1-2H3
InChIKeyKHVNOTJVRJGFOQ-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.06
Rot. Bonds1

About 5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline

5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline (PubChem CID 135152411) has the molecular formula C20H17ClN2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
PubChem CID135152411
Molecular FormulaC20H17ClN2
Molecular Weight320.82 g/mol
Exact Mass320.11
IUPAC Name5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
SMILESCC1(C)Cc2c(Cl)cccc2C(c2ccc3cccnc3c2)=N1
InChIInChI=1S/C20H17ClN2/c1-20(2)12-16-15(6-3-7-17(16)21)19(23-20)14-9-8-13-5-4-10-22-18(13)11-14/h3-11H,12H2,1-2H3
InChIKeyKHVNOTJVRJGFOQ-UHFFFAOYSA-N
XLogP5.06
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
CID 135152436
3,3-dimethyl-1-quinolin-7-yl-5-(trifluoromethyl)-4H-isoquinoline
CID 135153240
3-ethyl-3-methyl-1-quinolin-7-yl-4H-isoquinoline
CID 135152564
2-chloro-5-quinolin-7-ylaniline
CID 81224358
7-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5-quinolin-7-ylphenyl]quinoline
CID 122415943
5-methoxy-3,3-dimethyl-1-quinolin-2-yl-4H-isoquinoline
CID 135152690
7-(4-chloro-2-pyridinyl)quinoline
CID 102825160
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-7-ylphenyl]quinoline
CID 118582329
2-methyl-4-quinolin-7-ylaniline
CID 81223886
4-quinolin-7-ylbenzoic acid
CID 81224662
1-(3-chloro-2-pyridinyl)-N-methyl-1-quinolin-7-ylmethanamine
CID 103444253
6-(3,3-dimethyl-4H-isoquinolin-1-yl)-8-methoxyquinoline
CID 135152616

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline?
The IUPAC name of 5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline (CID 135152411) is 5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline.
What is the SMILES notation for 5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline?
The canonical SMILES for 5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline is CC1(C)Cc2c(Cl)cccc2C(c2ccc3cccnc3c2)=N1.
What is the InChIKey of 5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline?
The InChIKey is KHVNOTJVRJGFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2/c1-20(2)12-16-15(6-3-7-17(16)21)19(23-20)14-9-8-13-5-4-10-22-18(13)11-14/h3-11H,12H2,1-2H3.
What are the key properties of 5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline?
5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline has a molecular weight of 320.82 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline is sourced from PubChem (CID 135152411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).