6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione

C29H24ClN3O2 — CID 11548873

IUPAC6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NC4CCN(Cc5ccccc5)C4)ccc(c23)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C29H24ClN3O2/c30-20-8-4-9-22(16-20)33-28(34)24-11-5-10-23-26(13-12-25(27(23)24)29(33)35)31-21-14-15-32(18-21)17-19-6-2-1-3-7-19/h1-13,16,21,31H,14-15,17-18H2
InChIKeyBAGJWWXRGCHESF-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.98
Rot. Bonds5

About 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione

6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 11548873) has the molecular formula C29H24ClN3O2 and a molecular weight of 481.98 g/mol. Its IUPAC name is 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID11548873
Molecular FormulaC29H24ClN3O2
Molecular Weight481.98 g/mol
Exact Mass481.16
IUPAC Name6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(NC4CCN(Cc5ccccc5)C4)ccc(c23)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C29H24ClN3O2/c30-20-8-4-9-22(16-20)33-28(34)24-11-5-10-23-26(13-12-25(27(23)24)29(33)35)31-21-14-15-32(18-21)17-19-6-2-1-3-7-19/h1-13,16,21,31H,14-15,17-18H2
InChIKeyBAGJWWXRGCHESF-UHFFFAOYSA-N
XLogP5.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

(2R)-2-[6-[(1-benzylpiperidin-4-yl)amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]pentanoic acid
CID 135800915
1-benzyl-N-(4-bromonaphthalen-1-yl)pyrrolidin-3-amine
CID 113384475
1-benzyl-N-(2,6-dichlorophenyl)pyrrolidin-3-amine
CID 65469717
1-benzyl-N-(2-chloro-4-fluorophenyl)pyrrolidin-3-amine
CID 43150727
3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
CID 142659089
1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine
CID 130558138
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 9488683
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 41232811
(3S)-1-benzyl-N-(3-fluorophenyl)pyrrolidin-3-amine
CID 29080908
2-N-(1-benzylpiperidin-4-yl)-4-chlorobenzene-1,2-diamine
CID 22922520
(3R)-N-(1-benzylpiperidin-4-yl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 39315004

Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione (CID 11548873) is 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(NC4CCN(Cc5ccccc5)C4)ccc(c23)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is BAGJWWXRGCHESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O2/c30-20-8-4-9-22(16-20)33-28(34)24-11-5-10-23-26(13-12-25(27(23)24)29(33)35)31-21-14-15-32(18-21)17-19-6-2-1-3-7-19/h1-13,16,21,31H,14-15,17-18H2.
What are the key properties of 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione?
6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 481.98 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 11548873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).