1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone

C26H35N3O3 — CID 11546625

IUPAC1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1
InChIInChI=1S/C26H35N3O3/c1-20(30)29-14-12-28(13-15-29)11-4-16-32-24-9-10-25-22(17-24)18-27(2)19-26(25)21-5-7-23(31-3)8-6-21/h5-10,17,26H,4,11-16,18-19H2,1-3H3
InChIKeyDTDLOHYXZTWBHO-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.21
Rot. Bonds7

About 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone

1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone (PubChem CID 11546625) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone
PubChem CID11546625
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1
InChIInChI=1S/C26H35N3O3/c1-20(30)29-14-12-28(13-15-29)11-4-16-32-24-9-10-25-22(17-24)18-27(2)19-26(25)21-5-7-23(31-3)8-6-21/h5-10,17,26H,4,11-16,18-19H2,1-3H3
InChIKeyDTDLOHYXZTWBHO-UHFFFAOYSA-N
XLogP3.21
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone (CID 11546625) is 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1.
What is the InChIKey of 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone?
The InChIKey is DTDLOHYXZTWBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-20(30)29-14-12-28(13-15-29)11-4-16-32-24-9-10-25-22(17-24)18-27(2)19-26(25)21-5-7-23(31-3)8-6-21/h5-10,17,26H,4,11-16,18-19H2,1-3H3.
What are the key properties of 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone?
1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone has a molecular weight of 437.58 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11546625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).