ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate

C26H26N4O5 — CID 11605302

IUPACethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc1
InChIInChI=1S/C26H26N4O5/c1-4-35-25(33)16-8-10-18(11-9-16)27-26(34)28-19-14-17-6-5-7-20-22(17)21(15-19)24(32)30(23(20)31)13-12-29(2)3/h5-11,14-15H,4,12-13H2,1-3H3,(H2,27,28,34)
InChIKeyBXFGSRARUSCUGH-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.82
Rot. Bonds7

About ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate

ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate (PubChem CID 11605302) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate
PubChem CID11605302
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Nameethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc1
InChIInChI=1S/C26H26N4O5/c1-4-35-25(33)16-8-10-18(11-9-16)27-26(34)28-19-14-17-6-5-7-20-22(17)21(15-19)24(32)30(23(20)31)13-12-29(2)3/h5-11,14-15H,4,12-13H2,1-3H3,(H2,27,28,34)
InChIKeyBXFGSRARUSCUGH-UHFFFAOYSA-N
XLogP3.82
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)amino]benzoate
CID 970289
Ethyl 4-{[(4-benzyl-1-piperazinyl)carbonyl]amino}benzoate
CID 3726372
Methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16738376
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoate
CID 1106361
Ethyl 4-{[(4-cyclohexyl-1-piperazinyl)carbonyl]amino}benzoate
CID 1246768
Ethyl 4-({[4-(2-phenylethyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2971346
4-{2-[4-(2,3-Dimethyl-phenylthiocarbamoyl)-piperazin-1-yl]-2-oxo-acetylamino}-benzoic acid methyl ester
CID 3186681
4-[[[(1-Ethyl-2-oxo-6-benzo[cd]indolyl)amino]-oxomethyl]amino]benzoic acid ethyl ester
CID 3239620
Ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-YL]-3-[(phenylcarbamoyl)amino]benzoate
CID 15992751
Methyl 4-({4-[(1,2,3,4-tetrahydroisoquinolin-2-YL)methyl]piperidine-1-carbonyl}amino)benzoate
CID 16020948
ethyl({2-[2-(dimethylamino)ethyl]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-5-yl}amino)carbonylcarbamate
CID 11603659
N-[({2-[2-(dimethylamino)ethyl]-1.3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-5-yl}amino)carbonyl]benzamide
CID 11711666

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate (CID 11605302) is ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate?
The InChIKey is BXFGSRARUSCUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-4-35-25(33)16-8-10-18(11-9-16)27-26(34)28-19-14-17-6-5-7-20-22(17)21(15-19)24(32)30(23(20)31)13-12-29(2)3/h5-11,14-15H,4,12-13H2,1-3H3,(H2,27,28,34).
What are the key properties of ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate?
ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate has a molecular weight of 474.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamoylamino]benzoate is sourced from PubChem (CID 11605302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).