N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide

C29H28N6O4 — CID 167142438

IUPACN-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
SMILESCc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)OC[C@@H]2CN(c4ncc(O)cn4)CCN32)n1C
InChIInChI=1S/C29H28N6O4/c1-18-12-23(19-6-4-3-5-7-19)26(33(18)2)27(37)28(38)32-20-8-9-24-25(13-20)39-17-21-16-34(10-11-35(21)24)29-30-14-22(36)15-31-29/h3-9,12-15,21,36H,10-11,16-17H2,1-2H3,(H,32,38)/t21-/m0/s1
InChIKeyZLOFTFALUIDLIY-NRFANRHFSA-N
MW524.58 g/mol
LogP3.41
Rot. Bonds5

About N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide

N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide (PubChem CID 167142438) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
PubChem CID167142438
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC NameN-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
SMILESCc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)OC[C@@H]2CN(c4ncc(O)cn4)CCN32)n1C
InChIInChI=1S/C29H28N6O4/c1-18-12-23(19-6-4-3-5-7-19)26(33(18)2)27(37)28(38)32-20-8-9-24-25(13-20)39-17-21-16-34(10-11-35(21)24)29-30-14-22(36)15-31-29/h3-9,12-15,21,36H,10-11,16-17H2,1-2H3,(H,32,38)/t21-/m0/s1
InChIKeyZLOFTFALUIDLIY-NRFANRHFSA-N
XLogP3.41
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(4aR)-3-[5-(cyclopropylamino)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142380
N-[(4aR)-3-(1-methyl-1,2,4-triazol-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142391
N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-[3-(4-fluorophenyl)-1,5-dimethylpyrrol-2-yl]-2-oxoacetamide
CID 167142425
N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-[1-methyl-3-phenyl-5-(trifluoromethyl)pyrrol-2-yl]-2-oxoacetamide
CID 167142874
N-[(4aS)-3-(6-fluoropyridazin-3-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142903
N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-thiophen-2-ylpyrrol-2-yl)-2-oxoacetamide
CID 167142462
N-[(4aR)-3-(5-fluoropyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-oxo-2-(2-phenyl-5,6,7,8-tetrahydroindolizin-3-yl)acetamide
CID 167142878
N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142824
N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142912
2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide
CID 167142435
N-[(10aR)-2-(5-fluoropyrimidin-2-yl)-10-hydroxy-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142823
N-[10,10-difluoro-2-(5-fluoropyrimidin-2-yl)-1,3,4,10a-tetrahydropyrazino[1,2-a]indol-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142794

Frequently Asked Questions

What is the IUPAC name of N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The IUPAC name of N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide (CID 167142438) is N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The canonical SMILES for N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide is Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)OC[C@@H]2CN(c4ncc(O)cn4)CCN32)n1C.
What is the InChIKey of N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The InChIKey is ZLOFTFALUIDLIY-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-18-12-23(19-6-4-3-5-7-19)26(33(18)2)27(37)28(38)32-20-8-9-24-25(13-20)39-17-21-16-34(10-11-35(21)24)29-30-14-22(36)15-31-29/h3-9,12-15,21,36H,10-11,16-17H2,1-2H3,(H,32,38)/t21-/m0/s1.
What are the key properties of N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide has a molecular weight of 524.58 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS)-3-(5-hydroxypyrimidin-2-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 167142438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).