7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one

C36H39N3O2 — CID 18510876

IUPAC7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCCOc1ccc(N2CCc3ccc(N4CCN(CCC(c5ccccc5)c5ccccc5)CC4)cc3C2=O)cc1
InChIInChI=1S/C36H39N3O2/c1-2-41-33-17-15-31(16-18-33)39-22-19-30-13-14-32(27-35(30)36(39)40)38-25-23-37(24-26-38)21-20-34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,27,34H,2,19-26H2,1H3
InChIKeyBPOLRTFXOCHRIJ-UHFFFAOYSA-N
MW545.73 g/mol
LogP6.63
Rot. Bonds9

About 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one

7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 18510876) has the molecular formula C36H39N3O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID18510876
Molecular FormulaC36H39N3O2
Molecular Weight545.73 g/mol
Exact Mass545.30
IUPAC Name7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCCOc1ccc(N2CCc3ccc(N4CCN(CCC(c5ccccc5)c5ccccc5)CC4)cc3C2=O)cc1
InChIInChI=1S/C36H39N3O2/c1-2-41-33-17-15-31(16-18-33)39-22-19-30-13-14-32(27-35(30)36(39)40)38-25-23-37(24-26-38)21-20-34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,27,34H,2,19-26H2,1H3
InChIKeyBPOLRTFXOCHRIJ-UHFFFAOYSA-N
XLogP6.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one (CID 18510876) is 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one is CCOc1ccc(N2CCc3ccc(N4CCN(CCC(c5ccccc5)c5ccccc5)CC4)cc3C2=O)cc1.
What is the InChIKey of 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is BPOLRTFXOCHRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O2/c1-2-41-33-17-15-31(16-18-33)39-22-19-30-13-14-32(27-35(30)36(39)40)38-25-23-37(24-26-38)21-20-34(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-18,27,34H,2,19-26H2,1H3.
What are the key properties of 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 545.73 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 18510876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).