6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

C23H26Cl2F3N3O2 — CID 172767838

IUPAC6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25Cl2N3.C2HF3O2/c1-24-7-9-26(10-8-24)17-5-3-15(4-6-17)19-13-25(2)14-20-18(19)11-16(22)12-21(20)23;3-2(4,5)1(6)7/h3-6,11-12,19H,7-10,13-14H2,1-2H3;(H,6,7)
InChIKeyMOAACYPDFYOTBR-UHFFFAOYSA-N
MW504.38 g/mol
LogP4.96
Rot. Bonds2

About 6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 172767838) has the molecular formula C23H26Cl2F3N3O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is 6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
PubChem CID172767838
Molecular FormulaC23H26Cl2F3N3O2
Molecular Weight504.38 g/mol
Exact Mass503.14
IUPAC Name6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25Cl2N3.C2HF3O2/c1-24-7-9-26(10-8-24)17-5-3-15(4-6-17)19-13-25(2)14-20-18(19)11-16(22)12-21(20)23;3-2(4,5)1(6)7/h3-6,11-12,19H,7-10,13-14H2,1-2H3;(H,6,7)
InChIKeyMOAACYPDFYOTBR-UHFFFAOYSA-N
XLogP4.96
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10294567
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
CID 22386836
1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 66864806
4-[2-((r)-6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl]-morpholine-3,5-dione trifluoroacetic acid salt
CID 66865001
2-((R)-6,8-dichloro-2-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylamine trifluoroacetic acid salt
CID 66865129
(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid
CID 69511479
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
CID 142248505
4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]morpholine;2,2,2-trifluoroacetaldehyde
CID 157682508
2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde
CID 157943963
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158141008
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde
CID 158579933
(2S)-2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]propanamide;2,2,2-trifluoroacetaldehyde
CID 159524304

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (CID 172767838) is 6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is MOAACYPDFYOTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3.C2HF3O2/c1-24-7-9-26(10-8-24)17-5-3-15(4-6-17)19-13-25(2)14-20-18(19)11-16(22)12-21(20)23;3-2(4,5)1(6)7/h3-6,11-12,19H,7-10,13-14H2,1-2H3;(H,6,7).
What are the key properties of 6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 504.38 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172767838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).