ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H25N3O7 — CID 40897792

IUPACethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)NC(=O)N[C@H]1C
InChIInChI=1S/C25H25N3O7/c1-3-34-24(32)20-14(2)26-25(33)27-18(20)13-35-19(29)11-6-12-28-22(30)16-9-4-7-15-8-5-10-17(21(15)16)23(28)31/h4-5,7-10,14H,3,6,11-13H2,1-2H3,(H2,26,27,33)/t14-/m0/s1
InChIKeySWUWGKOKPDXOHN-AWEZNQCLSA-N
MW479.49 g/mol
LogP2.28
Rot. Bonds8

About ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40897792) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40897792
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Nameethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)NC(=O)N[C@H]1C
InChIInChI=1S/C25H25N3O7/c1-3-34-24(32)20-14(2)26-25(33)27-18(20)13-35-19(29)11-6-12-28-22(30)16-9-4-7-15-8-5-10-17(21(15)16)23(28)31/h4-5,7-10,14H,3,6,11-13H2,1-2H3,(H2,26,27,33)/t14-/m0/s1
InChIKeySWUWGKOKPDXOHN-AWEZNQCLSA-N
XLogP2.28
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40943624
ethyl (4R)-4-methyl-2-oxo-6-[(4-oxo-4-phenylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9467887
ethyl (4R)-4-methyl-6-[3-(2-methylphenoxy)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7841861
ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750914
(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184898
ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55394557
ethyl (4R)-6-[(2,6-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7725729
ethyl 4-methyl-6-[(2-naphthalen-2-yloxyacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55315825
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3944520
ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7765522
ethyl 1-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyl]piperidine-4-carboxylate
CID 4807784

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40897792) is ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SWUWGKOKPDXOHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-3-34-24(32)20-14(2)26-25(33)27-18(20)13-35-19(29)11-6-12-28-22(30)16-9-4-7-15-8-5-10-17(21(15)16)23(28)31/h4-5,7-10,14H,3,6,11-13H2,1-2H3,(H2,26,27,33)/t14-/m0/s1.
What are the key properties of ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 479.49 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40897792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).