1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C29H39N3O2 — CID 57420999

IUPAC1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCCCC4)CC2)C3)cc1C
InChIInChI=1S/C29H39N3O2/c1-22-18-23(10-11-28(22)34-2)24-8-9-26-20-30(13-12-25(26)19-24)21-29(33)32-16-14-31(15-17-32)27-6-4-3-5-7-27/h8-11,18-19,27H,3-7,12-17,20-21H2,1-2H3
InChIKeyPRCBTWLPGHQKSD-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.51
Rot. Bonds5

About 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 57420999) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID57420999
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCCCC4)CC2)C3)cc1C
InChIInChI=1S/C29H39N3O2/c1-22-18-23(10-11-28(22)34-2)24-8-9-26-20-30(13-12-25(26)19-24)21-29(33)32-16-14-31(15-17-32)27-6-4-3-5-7-27/h8-11,18-19,27H,3-7,12-17,20-21H2,1-2H3
InChIKeyPRCBTWLPGHQKSD-UHFFFAOYSA-N
XLogP4.51
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

1-(4-cyclohexylpiperazin-1-yl)-2-[6-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421017
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethene
CID 143540929
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-(3-fluoro-4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420888
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59463577
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420853
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
1-(4-cyclobutylpiperazin-1-yl)-2-[6-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540739
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(3-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540726
2-[6-(4-butylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420912
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 57420999) is 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCCCC4)CC2)C3)cc1C.
What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is PRCBTWLPGHQKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-22-18-23(10-11-28(22)34-2)24-8-9-26-20-30(13-12-25(26)19-24)21-29(33)32-16-14-31(15-17-32)27-6-4-3-5-7-27/h8-11,18-19,27H,3-7,12-17,20-21H2,1-2H3.
What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 461.65 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylpiperazin-1-yl)-2-[6-(4-methoxy-3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 57420999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).