1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline

C20H33N3O2 — CID 112721755

IUPAC1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCC1c2c(OC)cc(CN3CCNCC3)c(OC)c2CCN1CC
InChIInChI=1S/C20H33N3O2/c1-5-17-19-16(7-10-23(17)6-2)20(25-4)15(13-18(19)24-3)14-22-11-8-21-9-12-22/h13,17,21H,5-12,14H2,1-4H3
InChIKeyKJCJQGDVFUMKQE-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.44
Rot. Bonds6

About 1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline

1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 112721755) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID112721755
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCC1c2c(OC)cc(CN3CCNCC3)c(OC)c2CCN1CC
InChIInChI=1S/C20H33N3O2/c1-5-17-19-16(7-10-23(17)6-2)20(25-4)15(13-18(19)24-3)14-22-11-8-21-9-12-22/h13,17,21H,5-12,14H2,1-4H3
InChIKeyKJCJQGDVFUMKQE-UHFFFAOYSA-N
XLogP2.44
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-5,8-dimethoxy-2-methyl-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 83957001
2-ethyl-5,8-dimethoxy-1-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 112721746
1-[(3-fluoro-2,4,5-trimethoxyphenyl)methyl]piperazine
CID 117457867
1-[(5-ethyl-2,3-dimethoxyphenyl)methyl]piperazine
CID 117415820
1-[(2,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
CID 46736385
1-[(1-fluoro-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]piperazine
CID 117446549
1-[(5-chloro-3-ethyl-2-methoxyphenyl)methyl]piperazine
CID 117425714
4-methoxy-1-methyl-5-(piperazin-1-ylmethyl)-2,3-dihydroindole
CID 117408497
1-[[2-methoxy-5-(methoxymethyl)phenyl]methyl]piperazine
CID 117379704
1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine
CID 117429286
2-ethyl-5,8-dimethoxy-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 112721737
4-[(2-ethyl-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl)methyl]morpholine
CID 112721637

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 112721755) is 1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline is CCC1c2c(OC)cc(CN3CCNCC3)c(OC)c2CCN1CC.
What is the InChIKey of 1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is KJCJQGDVFUMKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-5-17-19-16(7-10-23(17)6-2)20(25-4)15(13-18(19)24-3)14-22-11-8-21-9-12-22/h13,17,21H,5-12,14H2,1-4H3.
What are the key properties of 1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 347.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-5,8-dimethoxy-6-(piperazin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 112721755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).