2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone

C29H38N4O — CID 71168152

IUPAC2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone
SMILESCCC(CC)N1CCN(C(=O)CN2CCc3cc(-c4cccc5c4ccn5C)ccc3C2)CC1
InChIInChI=1S/C29H38N4O/c1-4-25(5-2)32-15-17-33(18-16-32)29(34)21-31-14-11-22-19-23(9-10-24(22)20-31)26-7-6-8-28-27(26)12-13-30(28)3/h6-10,12-13,19,25H,4-5,11,14-18,20-21H2,1-3H3
InChIKeyDHPVHFFJHBIBEG-UHFFFAOYSA-N
MW458.65 g/mol
LogP4.54
Rot. Bonds6

About 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone

2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone (PubChem CID 71168152) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone
PubChem CID71168152
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC Name2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone
SMILESCCC(CC)N1CCN(C(=O)CN2CCc3cc(-c4cccc5c4ccn5C)ccc3C2)CC1
InChIInChI=1S/C29H38N4O/c1-4-25(5-2)32-15-17-33(18-16-32)29(34)21-31-14-11-22-19-23(9-10-24(22)20-31)26-7-6-8-28-27(26)12-13-30(28)3/h6-10,12-13,19,25H,4-5,11,14-18,20-21H2,1-3H3
InChIKeyDHPVHFFJHBIBEG-UHFFFAOYSA-N
XLogP4.54
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57420923
2-[6-(3,5-dimethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57420919
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57420915
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420875
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(2,3-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421055
1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 71168151
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138530494
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59463577
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone (CID 71168152) is 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone is CCC(CC)N1CCN(C(=O)CN2CCc3cc(-c4cccc5c4ccn5C)ccc3C2)CC1.
What is the InChIKey of 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone?
The InChIKey is DHPVHFFJHBIBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O/c1-4-25(5-2)32-15-17-33(18-16-32)29(34)21-31-14-11-22-19-23(9-10-24(22)20-31)26-7-6-8-28-27(26)12-13-30(28)3/h6-10,12-13,19,25H,4-5,11,14-18,20-21H2,1-3H3.
What are the key properties of 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone?
2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone has a molecular weight of 458.65 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methylindol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pentan-3-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71168152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).