ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate

C42H46N6O8 — CID 58690358

IUPACethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate
SMILESCCOC(=O)N(CCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C42H46N6O8/c1-2-56-42(53)46(18-19-48-39(50)31-9-4-7-29-35(45-22-26-55-27-23-45)13-11-33(37(29)31)41(48)52)16-5-14-43-15-17-47-38(49)30-8-3-6-28-34(44-20-24-54-25-21-44)12-10-32(36(28)30)40(47)51/h3-4,6-13,43H,2,5,14-27H2,1H3
InChIKeyYGARCQCJJBLUGX-UHFFFAOYSA-N
MW762.86 g/mol
LogP4.00
Rot. Bonds13

About ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate

ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate (PubChem CID 58690358) has the molecular formula C42H46N6O8 and a molecular weight of 762.86 g/mol. Its IUPAC name is ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate
PubChem CID58690358
Molecular FormulaC42H46N6O8
Molecular Weight762.86 g/mol
Exact Mass762.34
IUPAC Nameethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate
SMILESCCOC(=O)N(CCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C42H46N6O8/c1-2-56-42(53)46(18-19-48-39(50)31-9-4-7-29-35(45-22-26-55-27-23-45)13-11-33(37(29)31)41(48)52)16-5-14-43-15-17-47-38(49)30-8-3-6-28-34(44-20-24-54-25-21-44)12-10-32(36(28)30)40(47)51/h3-4,6-13,43H,2,5,14-27H2,1H3
InChIKeyYGARCQCJJBLUGX-UHFFFAOYSA-N
XLogP4.00
TPSA141.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate with MolForge

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Related Compounds

(2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide
CID 58690339
2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 58690350
2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 89343143
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 58690297
2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 158755595
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3495785
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate
CID 3903114
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate
CID 4277062
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate
CID 5194188
N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide
CID 143501168
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate
CID 88946309

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate?
The IUPAC name of ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate (CID 58690358) is ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate.
What is the SMILES notation for ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate?
The canonical SMILES for ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate is CCOC(=O)N(CCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O.
What is the InChIKey of ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate?
The InChIKey is YGARCQCJJBLUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O8/c1-2-56-42(53)46(18-19-48-39(50)31-9-4-7-29-35(45-22-26-55-27-23-45)13-11-33(37(29)31)41(48)52)16-5-14-43-15-17-47-38(49)30-8-3-6-28-34(44-20-24-54-25-21-44)12-10-32(36(28)30)40(47)51/h3-4,6-13,43H,2,5,14-27H2,1H3.
What are the key properties of ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate?
ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate has a molecular weight of 762.86 g/mol, XLogP of 4.00, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate is sourced from PubChem (CID 58690358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).