4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline

C20H15Br2ClN2 — CID 90308975

IUPAC4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline
SMILESCC1(CCl)N=C(c2cnc3ccccc3c2)c2ccccc2C1(Br)Br
InChIInChI=1S/C20H15Br2ClN2/c1-19(12-23)20(21,22)16-8-4-3-7-15(16)18(25-19)14-10-13-6-2-5-9-17(13)24-11-14/h2-11H,12H2,1H3
InChIKeyVMXWNZRBDUEKOB-UHFFFAOYSA-N
MW478.62 g/mol
LogP6.03
Rot. Bonds2

About 4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline

4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline (PubChem CID 90308975) has the molecular formula C20H15Br2ClN2 and a molecular weight of 478.62 g/mol. Its IUPAC name is 4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline.

Molecular Properties

Compound Name4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline
PubChem CID90308975
Molecular FormulaC20H15Br2ClN2
Molecular Weight478.62 g/mol
Exact Mass475.93
IUPAC Name4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline
SMILESCC1(CCl)N=C(c2cnc3ccccc3c2)c2ccccc2C1(Br)Br
InChIInChI=1S/C20H15Br2ClN2/c1-19(12-23)20(21,22)16-8-4-3-7-15(16)18(25-19)14-10-13-6-2-5-9-17(13)24-11-14/h2-11H,12H2,1H3
InChIKeyVMXWNZRBDUEKOB-UHFFFAOYSA-N
XLogP6.03
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,3,4-trimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160875
6-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160905
3,3,4,4-tetramethyl-2-oxido-1-quinolin-3-ylisoquinolin-2-ium
CID 87691120
2-quinolin-3-ylaniline
CID 4134401
4-quinolin-3-ylspiro[1,3-benzoxazine-2,1'-cyclobutane]
CID 68993426
(E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160793
3-(2,3-dichlorophenyl)quinoline
CID 175328556
3-phenyl-1-quinolin-3-yl-3-(trifluoromethyl)-4H-isoquinoline
CID 23160838
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
3-(2,6-dichloro-4-pyridinyl)quinoline
CID 86078303
3-[3-methyl-2-(2-methylphenyl)phenyl]quinoline
CID 143871396
3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 58322558

Frequently Asked Questions

What is the IUPAC name of 4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline?
The IUPAC name of 4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline (CID 90308975) is 4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline.
What is the SMILES notation for 4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline?
The canonical SMILES for 4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline is CC1(CCl)N=C(c2cnc3ccccc3c2)c2ccccc2C1(Br)Br.
What is the InChIKey of 4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline?
The InChIKey is VMXWNZRBDUEKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2ClN2/c1-19(12-23)20(21,22)16-8-4-3-7-15(16)18(25-19)14-10-13-6-2-5-9-17(13)24-11-14/h2-11H,12H2,1H3.
What are the key properties of 4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline?
4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline has a molecular weight of 478.62 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-3-(chloromethyl)-3-methyl-1-quinolin-3-ylisoquinoline is sourced from PubChem (CID 90308975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).