2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

C27H27N3O4 — CID 2926808

IUPAC2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(N2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C27H27N3O4/c1-34-21-12-10-20(11-13-21)28-15-17-29(18-16-28)24(31)9-4-14-30-26(32)22-7-2-5-19-6-3-8-23(25(19)22)27(30)33/h2-3,5-8,10-13H,4,9,14-18H2,1H3
InChIKeyKATIPTFKORGCOF-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.57
Rot. Bonds6

About 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2926808) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2926808
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(N2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C27H27N3O4/c1-34-21-12-10-20(11-13-21)28-15-17-29(18-16-28)24(31)9-4-14-30-26(32)22-7-2-5-19-6-3-8-23(25(19)22)27(30)33/h2-3,5-8,10-13H,4,9,14-18H2,1H3
InChIKeyKATIPTFKORGCOF-UHFFFAOYSA-N
XLogP3.57
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione (CID 2926808) is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione is COc1ccc(N2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is KATIPTFKORGCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-34-21-12-10-20(11-13-21)28-15-17-29(18-16-28)24(31)9-4-14-30-26(32)22-7-2-5-19-6-3-8-23(25(19)22)27(30)33/h2-3,5-8,10-13H,4,9,14-18H2,1H3.
What are the key properties of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 457.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2926808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).