2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C32H41FN4O3 — CID 125004027

IUPAC2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1Cc1ccccc1
InChIInChI=1S/C32H41FN4O3/c1-25-19-28(26(2)37(25)21-27-7-5-4-6-8-27)22-35-17-18-40-32(23-35,24-39-30-11-9-29(33)10-12-30)20-31(38)36-15-13-34(3)14-16-36/h4-12,19H,13-18,20-24H2,1-3H3/t32-/m1/s1
InChIKeySVPMZPNQJNRTEE-JGCGQSQUSA-N
MW548.70 g/mol
LogP4.11
Rot. Bonds9

About 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 125004027) has the molecular formula C32H41FN4O3 and a molecular weight of 548.70 g/mol. Its IUPAC name is 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID125004027
Molecular FormulaC32H41FN4O3
Molecular Weight548.70 g/mol
Exact Mass548.32
IUPAC Name2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1Cc1ccccc1
InChIInChI=1S/C32H41FN4O3/c1-25-19-28(26(2)37(25)21-27-7-5-4-6-8-27)22-35-17-18-40-32(23-35,24-39-30-11-9-29(33)10-12-30)20-31(38)36-15-13-34(3)14-16-36/h4-12,19H,13-18,20-24H2,1-3H3/t32-/m1/s1
InChIKeySVPMZPNQJNRTEE-JGCGQSQUSA-N
XLogP4.11
TPSA50.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[2-[(4-fluorophenoxy)methyl]-4-[(1-methylindol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082161
2-[(2S)-4-[[2-(3-chlorophenoxy)phenyl]methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124953234
2-[2-[(4-fluorophenoxy)methyl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082173
2-[(2R)-2-[(4-fluorophenoxy)methyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124949184
2-[(2R)-2-[(4-fluorophenoxy)methyl]-4-[(2-methyl-1,3-oxazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125012113
2-[4-[(1-butyl-3-methylpyrazol-4-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082188
2-[4-[(1-ethylimidazol-2-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082166
2-[2-[(4-chlorophenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081817
2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124975176
2-[2-[(4-fluorophenoxy)methyl]-4-[(3-hydroxyphenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132772645
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081818
2-[2-[(4-chlorophenoxy)methyl]-4-[(2,5-difluorophenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773624

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 125004027) is 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1Cc1ccccc1.
What is the InChIKey of 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is SVPMZPNQJNRTEE-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H41FN4O3/c1-25-19-28(26(2)37(25)21-27-7-5-4-6-8-27)22-35-17-18-40-32(23-35,24-39-30-11-9-29(33)10-12-30)20-31(38)36-15-13-34(3)14-16-36/h4-12,19H,13-18,20-24H2,1-3H3/t32-/m1/s1.
What are the key properties of 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 548.70 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 125004027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).