4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline

C21H19Cl2N3 — CID 68661023

IUPAC4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline
SMILESCC1(C)NCC(c2ccc(Cl)c(Cl)c2)c2ccc(-c3cnccn3)cc21
InChIInChI=1S/C21H19Cl2N3/c1-21(2)17-9-14(20-12-24-7-8-25-20)3-5-15(17)16(11-26-21)13-4-6-18(22)19(23)10-13/h3-10,12,16,26H,11H2,1-2H3
InChIKeyLDGGSTOTUUPJPO-UHFFFAOYSA-N
MW384.31 g/mol
LogP5.42
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline

4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline (PubChem CID 68661023) has the molecular formula C21H19Cl2N3 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline
PubChem CID68661023
Molecular FormulaC21H19Cl2N3
Molecular Weight384.31 g/mol
Exact Mass383.10
IUPAC Name4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline
SMILESCC1(C)NCC(c2ccc(Cl)c(Cl)c2)c2ccc(-c3cnccn3)cc21
InChIInChI=1S/C21H19Cl2N3/c1-21(2)17-9-14(20-12-24-7-8-25-20)3-5-15(17)16(11-26-21)13-4-6-18(22)19(23)10-13/h3-10,12,16,26H,11H2,1-2H3
InChIKeyLDGGSTOTUUPJPO-UHFFFAOYSA-N
XLogP5.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline?
The IUPAC name of 4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline (CID 68661023) is 4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for 4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline is CC1(C)NCC(c2ccc(Cl)c(Cl)c2)c2ccc(-c3cnccn3)cc21.
What is the InChIKey of 4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline?
The InChIKey is LDGGSTOTUUPJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3/c1-21(2)17-9-14(20-12-24-7-8-25-20)3-5-15(17)16(11-26-21)13-4-6-18(22)19(23)10-13/h3-10,12,16,26H,11H2,1-2H3.
What are the key properties of 4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline?
4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline has a molecular weight of 384.31 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-1,1-dimethyl-7-pyrazin-2-yl-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 68661023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).