6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one

C24H29N3O3 — CID 25069016

IUPAC6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21
InChIInChI=1S/C24H29N3O3/c28-24-21-16-20(8-7-19(21)17-25-24)29-15-3-9-26-10-12-27(13-11-26)22-6-1-4-18-5-2-14-30-23(18)22/h1,4,6-8,16H,2-3,5,9-15,17H2,(H,25,28)
InChIKeyQKQGOJLWKYGOGZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.85
Rot. Bonds6

About 6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one

6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25069016) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
PubChem CID25069016
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21
InChIInChI=1S/C24H29N3O3/c28-24-21-16-20(8-7-19(21)17-25-24)29-15-3-9-26-10-12-27(13-11-26)22-6-1-4-18-5-2-14-30-23(18)22/h1,4,6-8,16H,2-3,5,9-15,17H2,(H,25,28)
InChIKeyQKQGOJLWKYGOGZ-UHFFFAOYSA-N
XLogP2.85
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one (CID 25069016) is 6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21.
What is the InChIKey of 6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is QKQGOJLWKYGOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-24-21-16-20(8-7-19(21)17-25-24)29-15-3-9-26-10-12-27(13-11-26)22-6-1-4-18-5-2-14-30-23(18)22/h1,4,6-8,16H,2-3,5,9-15,17H2,(H,25,28).
What are the key properties of 6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 407.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25069016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).