2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide

C30H31FN6O2 — CID 175267761

IUPAC2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide
SMILESCc1cc(-c2ccccc2)c(C(O)C(=O)Nc2ccc3c(c2)CCC2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/C30H31FN6O2/c1-19-14-25(20-6-4-3-5-7-20)27(35(19)2)28(38)29(39)34-23-9-11-26-21(15-23)8-10-24-18-36(12-13-37(24)26)30-32-16-22(31)17-33-30/h3-7,9,11,14-17,24,28,38H,8,10,12-13,18H2,1-2H3,(H,34,39)
InChIKeyGWPBTMUFKCVDCG-UHFFFAOYSA-N
MW526.62 g/mol
LogP4.24
Rot. Bonds5

About 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide

2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide (PubChem CID 175267761) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide
PubChem CID175267761
Molecular FormulaC30H31FN6O2
Molecular Weight526.62 g/mol
Exact Mass526.25
IUPAC Name2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide
SMILESCc1cc(-c2ccccc2)c(C(O)C(=O)Nc2ccc3c(c2)CCC2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/C30H31FN6O2/c1-19-14-25(20-6-4-3-5-7-20)27(35(19)2)28(38)29(39)34-23-9-11-26-21(15-23)8-10-24-18-36(12-13-37(24)26)30-32-16-22(31)17-33-30/h3-7,9,11,14-17,24,28,38H,8,10,12-13,18H2,1-2H3,(H,34,39)
InChIKeyGWPBTMUFKCVDCG-UHFFFAOYSA-N
XLogP4.24
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide with MolForge

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Related Compounds

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-[(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-[(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
N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-5-oxo-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
CID 167142402
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-[(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
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-(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
2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide
CID 91885568
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide?
The IUPAC name of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide (CID 175267761) is 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide.
What is the SMILES notation for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide?
The canonical SMILES for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide is Cc1cc(-c2ccccc2)c(C(O)C(=O)Nc2ccc3c(c2)CCC2CN(c4ncc(F)cn4)CCN32)n1C.
What is the InChIKey of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide?
The InChIKey is GWPBTMUFKCVDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-19-14-25(20-6-4-3-5-7-20)27(35(19)2)28(38)29(39)34-23-9-11-26-21(15-23)8-10-24-18-36(12-13-37(24)26)30-32-16-22(31)17-33-30/h3-7,9,11,14-17,24,28,38H,8,10,12-13,18H2,1-2H3,(H,34,39).
What are the key properties of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide?
2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide has a molecular weight of 526.62 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-2-hydroxyacetamide is sourced from PubChem (CID 175267761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).