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

C53H43N5O4 — CID 101223130

IUPAC2-[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
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccc2c(c1)c1cc(N3C(=O)c4cccc5c(N6CCCCC6)ccc(c45)C3=O)ccc1n2Cc1ccccc1
InChIInChI=1S/C53H43N5O4/c59-50-38-16-10-14-36-44(54-26-6-2-7-27-54)24-20-40(48(36)38)52(61)57(50)34-18-22-46-42(30-34)43-31-35(19-23-47(43)56(46)32-33-12-4-1-5-13-33)58-51(60)39-17-11-15-37-45(55-28-8-3-9-29-55)25-21-41(49(37)39)53(58)62/h1,4-5,10-25,30-31H,2-3,6-9,26-29,32H2
InChIKeyFHHGZWBTQGGKDV-UHFFFAOYSA-N
MW813.96 g/mol
LogP10.73
Rot. Bonds6

About 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

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 (PubChem CID 101223130) has the molecular formula C53H43N5O4 and a molecular weight of 813.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID101223130
Molecular FormulaC53H43N5O4
Molecular Weight813.96 g/mol
Exact Mass813.33
IUPAC Name2-[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
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccc2c(c1)c1cc(N3C(=O)c4cccc5c(N6CCCCC6)ccc(c45)C3=O)ccc1n2Cc1ccccc1
InChIInChI=1S/C53H43N5O4/c59-50-38-16-10-14-36-44(54-26-6-2-7-27-54)24-20-40(48(36)38)52(61)57(50)34-18-22-46-42(30-34)43-31-35(19-23-47(43)56(46)32-33-12-4-1-5-13-33)58-51(60)39-17-11-15-37-45(55-28-8-3-9-29-55)25-21-41(49(37)39)53(58)62/h1,4-5,10-25,30-31H,2-3,6-9,26-29,32H2
InChIKeyFHHGZWBTQGGKDV-UHFFFAOYSA-N
XLogP10.73
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.96
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471714
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 101081514
2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1014226
N-[4-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]acetamide
CID 1108555
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472264
2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 101027483
2-(4-methylphenyl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 1105075
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-(4-iodophenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 23912967
2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1367305
N-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetamide
CID 5202158

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccc2c(c1)c1cc(N3C(=O)c4cccc5c(N6CCCCC6)ccc(c45)C3=O)ccc1n2Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is FHHGZWBTQGGKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N5O4/c59-50-38-16-10-14-36-44(54-26-6-2-7-27-54)24-20-40(48(36)38)52(61)57(50)34-18-22-46-42(30-34)43-31-35(19-23-47(43)56(46)32-33-12-4-1-5-13-33)58-51(60)39-17-11-15-37-45(55-28-8-3-9-29-55)25-21-41(49(37)39)53(58)62/h1,4-5,10-25,30-31H,2-3,6-9,26-29,32H2.
What are the key properties of 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?
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 has a molecular weight of 813.96 g/mol, XLogP of 10.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101223130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).