tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate

C28H35BrN4O5 — CID 178108183

IUPACtert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(CNc2ncc(Br)nc2C(=O)C2C(=O)C(C)CC23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C28H35BrN4O5/c1-17-14-28(10-12-33(13-11-28)26(36)38-27(2,3)4)21(23(17)34)24(35)22-25(31-16-20(29)32-22)30-15-18-6-8-19(37-5)9-7-18/h6-9,16-17,21H,10-15H2,1-5H3,(H,30,31)
InChIKeyXSSVNNPAVBJKHY-UHFFFAOYSA-N
MW587.52 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 178108183) has the molecular formula C28H35BrN4O5 and a molecular weight of 587.52 g/mol. Its IUPAC name is tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID178108183
Molecular FormulaC28H35BrN4O5
Molecular Weight587.52 g/mol
Exact Mass586.18
IUPAC Nametert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(CNc2ncc(Br)nc2C(=O)C2C(=O)C(C)CC23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C28H35BrN4O5/c1-17-14-28(10-12-33(13-11-28)26(36)38-27(2,3)4)21(23(17)34)24(35)22-25(31-16-20(29)32-22)30-15-18-6-8-19(37-5)9-7-18/h6-9,16-17,21H,10-15H2,1-5H3,(H,30,31)
InChIKeyXSSVNNPAVBJKHY-UHFFFAOYSA-N
XLogP5.28
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 10-[(4-methoxyphenyl)methylamino]-8-azaspiro[4.5]decane-8-carboxylate
CID 118238217
2-O-tert-butyl 7-O-(5-methoxy-2-pyridinyl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate
CID 90068547
tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate
CID 176616321
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379692
tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130202713
tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 58438449
5-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxamide
CID 89346524
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 2-[[[5-bromo-3-[(4-methoxyphenyl)methyl]pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714102
tert-butyl 4-[(5-methoxy-2-pyridinyl)methyl]-4-(propan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 162725590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate (CID 178108183) is tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate is COc1ccc(CNc2ncc(Br)nc2C(=O)C2C(=O)C(C)CC23CCN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is XSSVNNPAVBJKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O5/c1-17-14-28(10-12-33(13-11-28)26(36)38-27(2,3)4)21(23(17)34)24(35)22-25(31-16-20(29)32-22)30-15-18-6-8-19(37-5)9-7-18/h6-9,16-17,21H,10-15H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 587.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 178108183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).