6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one

C35H37N3O2 — CID 18510842

IUPAC6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one
SMILESCCOc1ccc(N2Cc3ccc(N4CCN(CCC(c5ccccc5)c5ccccc5)CC4)cc3C2=O)cc1
InChIInChI=1S/C35H37N3O2/c1-2-40-32-17-15-30(16-18-32)38-26-29-13-14-31(25-34(29)35(38)39)37-23-21-36(22-24-37)20-19-33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-18,25,33H,2,19-24,26H2,1H3
InChIKeyBGVUGJWOCWKZDM-UHFFFAOYSA-N
MW531.70 g/mol
LogP6.59
Rot. Bonds9

About 6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one

6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one (PubChem CID 18510842) has the molecular formula C35H37N3O2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one
PubChem CID18510842
Molecular FormulaC35H37N3O2
Molecular Weight531.70 g/mol
Exact Mass531.29
IUPAC Name6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one
SMILESCCOc1ccc(N2Cc3ccc(N4CCN(CCC(c5ccccc5)c5ccccc5)CC4)cc3C2=O)cc1
InChIInChI=1S/C35H37N3O2/c1-2-40-32-17-15-30(16-18-32)38-26-29-13-14-31(25-34(29)35(38)39)37-23-21-36(22-24-37)20-19-33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-18,25,33H,2,19-24,26H2,1H3
InChIKeyBGVUGJWOCWKZDM-UHFFFAOYSA-N
XLogP6.59
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one?
The IUPAC name of 6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one (CID 18510842) is 6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one is CCOc1ccc(N2Cc3ccc(N4CCN(CCC(c5ccccc5)c5ccccc5)CC4)cc3C2=O)cc1.
What is the InChIKey of 6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one?
The InChIKey is BGVUGJWOCWKZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O2/c1-2-40-32-17-15-30(16-18-32)38-26-29-13-14-31(25-34(29)35(38)39)37-23-21-36(22-24-37)20-19-33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-18,25,33H,2,19-24,26H2,1H3.
What are the key properties of 6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one?
6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one has a molecular weight of 531.70 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 18510842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).