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

C26H35N3O — CID 57420923

IUPAC2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C(C)C)CC2)C3)cc1
InChIInChI=1S/C26H35N3O/c1-4-21-5-7-22(8-6-21)23-9-10-25-18-27(12-11-24(25)17-23)19-26(30)29-15-13-28(14-16-29)20(2)3/h5-10,17,20H,4,11-16,18-19H2,1-3H3
InChIKeySABBLYATCAWLRF-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.83
Rot. Bonds5

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

2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 57420923) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID57420923
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C(C)C)CC2)C3)cc1
InChIInChI=1S/C26H35N3O/c1-4-21-5-7-22(8-6-21)23-9-10-25-18-27(12-11-24(25)17-23)19-26(30)29-15-13-28(14-16-29)20(2)3/h5-10,17,20H,4,11-16,18-19H2,1-3H3
InChIKeySABBLYATCAWLRF-UHFFFAOYSA-N
XLogP3.83
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 57420923) is 2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is CCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C(C)C)CC2)C3)cc1.
What is the InChIKey of 2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is SABBLYATCAWLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-4-21-5-7-22(8-6-21)23-9-10-25-18-27(12-11-24(25)17-23)19-26(30)29-15-13-28(14-16-29)20(2)3/h5-10,17,20H,4,11-16,18-19H2,1-3H3.
What are the key properties of 2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 405.59 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57420923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).