1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one

C27H37N3O — CID 25108475

IUPAC1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one
SMILESCC(C)c1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1
InChIInChI=1S/C27H37N3O/c1-22(2)25-12-7-8-13-26(25)29-18-16-28(17-19-29)15-9-3-4-14-27(31)30-20-23-10-5-6-11-24(23)21-30/h5-8,10-13,22H,3-4,9,14-21H2,1-2H3
InChIKeyPMNCKMIDVRPAGM-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.03
Rot. Bonds8

About 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one

1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one (PubChem CID 25108475) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one
PubChem CID25108475
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one
SMILESCC(C)c1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1
InChIInChI=1S/C27H37N3O/c1-22(2)25-12-7-8-13-26(25)29-18-16-28(17-19-29)15-9-3-4-14-27(31)30-20-23-10-5-6-11-24(23)21-30/h5-8,10-13,22H,3-4,9,14-21H2,1-2H3
InChIKeyPMNCKMIDVRPAGM-UHFFFAOYSA-N
XLogP5.03
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one (CID 25108475) is 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one is CC(C)c1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one?
The InChIKey is PMNCKMIDVRPAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-22(2)25-12-7-8-13-26(25)29-18-16-28(17-19-29)15-9-3-4-14-27(31)30-20-23-10-5-6-11-24(23)21-30/h5-8,10-13,22H,3-4,9,14-21H2,1-2H3.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one?
1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one has a molecular weight of 419.61 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 25108475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).