ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide

C22H26N2O4 — CID 156802752

IUPACethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide
SMILESCC.CCc1cc2c3c(cccc3c1)C(=O)N(C(C)CCC(=O)NC=O)C2=O
InChIInChI=1S/C20H20N2O4.C2H6/c1-3-13-9-14-5-4-6-15-18(14)16(10-13)20(26)22(19(15)25)12(2)7-8-17(24)21-11-23;1-2/h4-6,9-12H,3,7-8H2,1-2H3,(H,21,23,24);1-2H3
InChIKeyOHOSTPNYXIFGHN-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.47
Rot. Bonds6

About ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide

ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide (PubChem CID 156802752) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide.

Molecular Properties

Compound Nameethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide
PubChem CID156802752
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide
SMILESCC.CCc1cc2c3c(cccc3c1)C(=O)N(C(C)CCC(=O)NC=O)C2=O
InChIInChI=1S/C20H20N2O4.C2H6/c1-3-13-9-14-5-4-6-15-18(14)16(10-13)20(26)22(19(15)25)12(2)7-8-17(24)21-11-23;1-2/h4-6,9-12H,3,7-8H2,1-2H3,(H,21,23,24);1-2H3
InChIKeyOHOSTPNYXIFGHN-UHFFFAOYSA-N
XLogP3.47
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-formyl-4-(4-hydroxy-1,3-dioxoisoindol-2-yl)pentanamide
CID 170244907
2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial
CID 165088334
[1-(5-formamido-5-oxopentan-2-yl)-2-oxobenzo[cd]indol-4-yl] trifluoromethanesulfonate
CID 163258938
4-(1,3-dioxo-5-propan-2-ylisoindol-2-yl)-N-formylpentanamide
CID 154684223
[1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate
CID 155207775
4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane
CID 145256251
2-ethylbenzo[b]phenalen-7-one
CID 163449460
4-[1,3-dioxo-4-[2-oxo-2-(10-oxodecylamino)ethoxy]isoindol-2-yl]-N-formylpentanamide
CID 155057033
4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane
CID 145382150
N-formyl-4-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]pentanamide
CID 170097464
N-formyl-4-(3-methyl-4-methylidene-2-oxoindol-1-yl)pentanamide
CID 167469919
N-formyl-4-[2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-3-ylamino)benzo[cd]indol-1-yl]pentanamide
CID 155710612

Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide?
The IUPAC name of ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide (CID 156802752) is ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide.
What is the SMILES notation for ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide?
The canonical SMILES for ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide is CC.CCc1cc2c3c(cccc3c1)C(=O)N(C(C)CCC(=O)NC=O)C2=O.
What is the InChIKey of ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide?
The InChIKey is OHOSTPNYXIFGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4.C2H6/c1-3-13-9-14-5-4-6-15-18(14)16(10-13)20(26)22(19(15)25)12(2)7-8-17(24)21-11-23;1-2/h4-6,9-12H,3,7-8H2,1-2H3,(H,21,23,24);1-2H3.
What are the key properties of ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide?
ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide has a molecular weight of 382.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide is sourced from PubChem (CID 156802752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).