methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate

C24H23N3O5 — CID 71546518

IUPACmethyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C24H23N3O5/c1-32-20(29)10-9-19(28)26-14-7-8-15-18(13-14)24(31)27(12-4-11-25)22-16-5-2-3-6-17(16)23(30)21(15)22/h2-3,5-8,13H,4,9-12,25H2,1H3,(H,26,28)
InChIKeyNPXRXLAGTCLUTF-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.45
Rot. Bonds7

About methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate

methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate (PubChem CID 71546518) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate
PubChem CID71546518
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namemethyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O
InChIInChI=1S/C24H23N3O5/c1-32-20(29)10-9-19(28)26-14-7-8-15-18(13-14)24(31)27(12-4-11-25)22-16-5-2-3-6-17(16)23(30)21(15)22/h2-3,5-8,13H,4,9-12,25H2,1H3,(H,26,28)
InChIKeyNPXRXLAGTCLUTF-UHFFFAOYSA-N
XLogP2.45
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate (CID 71546518) is methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc2c3c(n(CCCN)c(=O)c2c1)-c1ccccc1C3=O.
What is the InChIKey of methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate?
The InChIKey is NPXRXLAGTCLUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-32-20(29)10-9-19(28)26-14-7-8-15-18(13-14)24(31)27(12-4-11-25)22-16-5-2-3-6-17(16)23(30)21(15)22/h2-3,5-8,13H,4,9-12,25H2,1H3,(H,26,28).
What are the key properties of methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate?
methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate has a molecular weight of 433.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 71546518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).