benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate

C28H30N4O2S2 — CID 169450790

IUPACbenzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate
SMILESCN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)ccc(c23)C1=O
InChIInChI=1S/C28H30N4O2S2/c1-29(2)13-18-32-26(33)22-10-6-9-21-24(12-11-23(25(21)22)27(32)34)30-14-16-31(17-15-30)28(35)36-19-20-7-4-3-5-8-20/h3-12H,13-19H2,1-2H3
InChIKeyMSWXPGNCXHFNIU-UHFFFAOYSA-N
MW518.71 g/mol
LogP4.34
Rot. Bonds6

About benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate

benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate (PubChem CID 169450790) has the molecular formula C28H30N4O2S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate
PubChem CID169450790
Molecular FormulaC28H30N4O2S2
Molecular Weight518.71 g/mol
Exact Mass518.18
IUPAC Namebenzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate
SMILESCN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)ccc(c23)C1=O
InChIInChI=1S/C28H30N4O2S2/c1-29(2)13-18-32-26(33)22-10-6-9-21-24(12-11-23(25(21)22)27(32)34)30-14-16-31(17-15-30)28(35)36-19-20-7-4-3-5-8-20/h3-12H,13-19H2,1-2H3
InChIKeyMSWXPGNCXHFNIU-UHFFFAOYSA-N
XLogP4.34
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate with MolForge

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Related Compounds

2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
6-[4-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 163322216
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate
CID 58690520
benzyl 4-[2-(furan-2-ylmethyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate
CID 162671090
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
2-butyl-6-[4-[10-[10-[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]decyldisulfanyl]decyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
CID 102142575
2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 71554829
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
benzyl 2-[4-[2-oxo-1-(2-phenylethyl)benzo[cd]indol-6-yl]-1,4-diazepan-1-yl]acetate
CID 10324363
2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride
CID 172857623
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 benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate?
The IUPAC name of benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate (CID 169450790) is benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate.
What is the SMILES notation for benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate?
The canonical SMILES for benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate is CN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)ccc(c23)C1=O.
What is the InChIKey of benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate?
The InChIKey is MSWXPGNCXHFNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S2/c1-29(2)13-18-32-26(33)22-10-6-9-21-24(12-11-23(25(21)22)27(32)34)30-14-16-31(17-15-30)28(35)36-19-20-7-4-3-5-8-20/h3-12H,13-19H2,1-2H3.
What are the key properties of benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate?
benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate has a molecular weight of 518.71 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carbodithioate is sourced from PubChem (CID 169450790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).