tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate

C25H28N4O6 — CID 90754256

IUPACtert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NC(=O)C(C(=O)Nc3ccc(-n4ccccc4=O)cc3)C(=O)C2C1
InChIInChI=1S/C25H28N4O6/c1-25(2,3)35-24(34)28-13-11-18-17(14-28)21(31)20(23(33)27-18)22(32)26-15-7-9-16(10-8-15)29-12-5-4-6-19(29)30/h4-10,12,17-18,20H,11,13-14H2,1-3H3,(H,26,32)(H,27,33)
InChIKeyWCGYQXZQNYRKCD-UHFFFAOYSA-N
MW480.52 g/mol
LogP1.72
Rot. Bonds3

About tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate

tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate (PubChem CID 90754256) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate
PubChem CID90754256
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Nametert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NC(=O)C(C(=O)Nc3ccc(-n4ccccc4=O)cc3)C(=O)C2C1
InChIInChI=1S/C25H28N4O6/c1-25(2,3)35-24(34)28-13-11-18-17(14-28)21(31)20(23(33)27-18)22(32)26-15-7-9-16(10-8-15)29-12-5-4-6-19(29)30/h4-10,12,17-18,20H,11,13-14H2,1-3H3,(H,26,32)(H,27,33)
InChIKeyWCGYQXZQNYRKCD-UHFFFAOYSA-N
XLogP1.72
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
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tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
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tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl (3R,4R)-3-acetyl-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59800163
1-acetyl-4-N-[4-(2-oxo-1-pyridinyl)phenyl]piperidine-2,4-dicarboxamide
CID 173143047
tert-butyl (4aS,8aS)-8-oxo-1,3,4,4a,5,6,7,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 156559281
tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
CID 97291563
tert-butyl 3-(4-pyrazol-1-ylanilino)piperidine-1-carboxylate
CID 113227108
tert-butyl (3R,4S)-4-(2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
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tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate (CID 90754256) is tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCC2NC(=O)C(C(=O)Nc3ccc(-n4ccccc4=O)cc3)C(=O)C2C1.
What is the InChIKey of tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is WCGYQXZQNYRKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-25(2,3)35-24(34)28-13-11-18-17(14-28)21(31)20(23(33)27-18)22(32)26-15-7-9-16(10-8-15)29-12-5-4-6-19(29)30/h4-10,12,17-18,20H,11,13-14H2,1-3H3,(H,26,32)(H,27,33).
What are the key properties of tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate?
tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,4a,5,7,8,8a-hexahydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 90754256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).