4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide

C23H27N3O4 — CID 55723105

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide
SMILESCC(CN1CCOCC1)NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H27N3O4/c1-16(15-25-11-13-30-14-12-25)24-20(27)9-4-10-26-22(28)18-7-2-5-17-6-3-8-19(21(17)18)23(26)29/h2-3,5-8,16H,4,9-15H2,1H3,(H,24,27)
InChIKeyQMJBOFUOOBHJSB-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.05
Rot. Bonds7

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide (PubChem CID 55723105) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide
PubChem CID55723105
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide
SMILESCC(CN1CCOCC1)NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H27N3O4/c1-16(15-25-11-13-30-14-12-25)24-20(27)9-4-10-26-22(28)18-7-2-5-17-6-3-8-19(21(17)18)23(26)29/h2-3,5-8,16H,4,9-15H2,1H3,(H,24,27)
InChIKeyQMJBOFUOOBHJSB-UHFFFAOYSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide
CID 5174194
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]butanamide
CID 110347790
N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 112761373
4-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 79201322
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
N-[1-(4-methoxyphenoxy)propan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132665568
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide
CID 9049016
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide (CID 55723105) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide is CC(CN1CCOCC1)NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide?
The InChIKey is QMJBOFUOOBHJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16(15-25-11-13-30-14-12-25)24-20(27)9-4-10-26-22(28)18-7-2-5-17-6-3-8-19(21(17)18)23(26)29/h2-3,5-8,16H,4,9-15H2,1H3,(H,24,27).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide has a molecular weight of 409.49 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1-morpholin-4-ylpropan-2-yl)butanamide is sourced from PubChem (CID 55723105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).