2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione

C22H18IN3O2 — CID 23912967

IUPAC2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCNCC4)ccc(c23)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C22H18IN3O2/c23-14-4-6-15(7-5-14)26-21(27)17-3-1-2-16-19(25-12-10-24-11-13-25)9-8-18(20(16)17)22(26)28/h1-9,24H,10-13H2
InChIKeyNXJHJABXKSXOQC-UHFFFAOYSA-N
MW483.31 g/mol
LogP3.65
Rot. Bonds2

About 2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione

2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 23912967) has the molecular formula C22H18IN3O2 and a molecular weight of 483.31 g/mol. Its IUPAC name is 2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID23912967
Molecular FormulaC22H18IN3O2
Molecular Weight483.31 g/mol
Exact Mass483.04
IUPAC Name2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCNCC4)ccc(c23)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C22H18IN3O2/c23-14-4-6-15(7-5-14)26-21(27)17-3-1-2-16-19(25-12-10-24-11-13-25)9-8-18(20(16)17)22(26)28/h1-9,24H,10-13H2
InChIKeyNXJHJABXKSXOQC-UHFFFAOYSA-N
XLogP3.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1367305
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 23731504
2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1014226
2-(4-methylphenyl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 1105075
N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide
CID 1108555
6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471714
8-pyrrolidin-1-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 15538594
2-[9-benzyl-6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)carbazol-3-yl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101223130
6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472264
2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 3941057
16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 56835067

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 23912967) is 2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCNCC4)ccc(c23)C(=O)N1c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is NXJHJABXKSXOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN3O2/c23-14-4-6-15(7-5-14)26-21(27)17-3-1-2-16-19(25-12-10-24-11-13-25)9-8-18(20(16)17)22(26)28/h1-9,24H,10-13H2.
What are the key properties of 2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 483.31 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 23912967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).