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

C25H33N3O2 — CID 11675876

IUPAC1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
SMILESCOc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1
InChIInChI=1S/C25H33N3O2/c1-30-24-12-7-6-11-23(24)27-17-15-26(16-18-27)14-8-2-3-13-25(29)28-19-21-9-4-5-10-22(21)20-28/h4-7,9-12H,2-3,8,13-20H2,1H3
InChIKeyOMGFHJJVBNGXBW-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.92
Rot. Bonds8

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

1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one (PubChem CID 11675876) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
PubChem CID11675876
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
SMILESCOc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1
InChIInChI=1S/C25H33N3O2/c1-30-24-12-7-6-11-23(24)27-17-15-26(16-18-27)14-8-2-3-13-25(29)28-19-21-9-4-5-10-22(21)20-28/h4-7,9-12H,2-3,8,13-20H2,1H3
InChIKeyOMGFHJJVBNGXBW-UHFFFAOYSA-N
XLogP3.92
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one (CID 11675876) is 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one is COc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one?
The InChIKey is OMGFHJJVBNGXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-30-24-12-7-6-11-23(24)27-17-15-26(16-18-27)14-8-2-3-13-25(29)28-19-21-9-4-5-10-22(21)20-28/h4-7,9-12H,2-3,8,13-20H2,1H3.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one?
1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one has a molecular weight of 407.56 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 11675876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).