2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline

C20H29N3O — CID 91464884

IUPAC2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(/C=C/N1CCN(C3CCC3)CC1)C2
InChIInChI=1S/C20H29N3O/c1-24-20-6-5-18-16-22(8-7-17(18)15-20)10-9-21-11-13-23(14-12-21)19-3-2-4-19/h5-6,9-10,15,19H,2-4,7-8,11-14,16H2,1H3/b10-9+
InChIKeyDJPLAAMWNBGULP-MDZDMXLPSA-N
MW327.47 g/mol
LogP2.69
Rot. Bonds4

About 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline

2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 91464884) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID91464884
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(/C=C/N1CCN(C3CCC3)CC1)C2
InChIInChI=1S/C20H29N3O/c1-24-20-6-5-18-16-22(8-7-17(18)15-20)10-9-21-11-13-23(14-12-21)19-3-2-4-19/h5-6,9-10,15,19H,2-4,7-8,11-14,16H2,1H3/b10-9+
InChIKeyDJPLAAMWNBGULP-MDZDMXLPSA-N
XLogP2.69
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexan-1-ol
CID 3779112
6-cyclobutyl-3,9-dimethoxy-5,7-dihydrobenzo[d][2]benzazepine;ethane
CID 164597946
1-(4-cyclopentylpiperazin-1-yl)ethanone;7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 143540790
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420968
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59463577
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421017
1-(4-cyclobutylpiperazin-1-yl)-2-(6-cyclopentyloxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24751227
6-methoxy-2-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 69472084
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540739
2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole
CID 164880699
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
6,16-dimethoxy-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(14),3(8),4,6,15,17-hexaene
CID 11573806

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline (CID 91464884) is 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(/C=C/N1CCN(C3CCC3)CC1)C2.
What is the InChIKey of 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is DJPLAAMWNBGULP-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H29N3O/c1-24-20-6-5-18-16-22(8-7-17(18)15-20)10-9-21-11-13-23(14-12-21)19-3-2-4-19/h5-6,9-10,15,19H,2-4,7-8,11-14,16H2,1H3/b10-9+.
What are the key properties of 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline?
2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-cyclobutylpiperazin-1-yl)ethenyl]-6-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 91464884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).