methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate

C25H31N3O5 — CID 55706209

IUPACmethyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N2CCC(NC(=O)CCc3ccccc3)CC2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C25H31N3O5/c1-16-23(25(32)33-3)20(27-24(16)17(2)29)15-22(31)28-13-11-19(12-14-28)26-21(30)10-9-18-7-5-4-6-8-18/h4-8,19,27H,9-15H2,1-3H3,(H,26,30)
InChIKeyXVQXSPVJSXPBIA-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.59
Rot. Bonds8

About methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate

methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate (PubChem CID 55706209) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate
PubChem CID55706209
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N2CCC(NC(=O)CCc3ccccc3)CC2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C25H31N3O5/c1-16-23(25(32)33-3)20(27-24(16)17(2)29)15-22(31)28-13-11-19(12-14-28)26-21(30)10-9-18-7-5-4-6-8-18/h4-8,19,27H,9-15H2,1-3H3,(H,26,30)
InChIKeyXVQXSPVJSXPBIA-UHFFFAOYSA-N
XLogP2.59
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-2-[2-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55977808
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 108561867
4-oxo-N-[1-(2-phenylacetyl)piperidin-4-yl]pentanamide
CID 108558031
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307
N-(1-benzoylpiperidin-4-yl)-3-phenylpropanamide
CID 46464328
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate
CID 55406972
2-amino-3-methoxy-N-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide;hydrochloride
CID 120986204
2-(4-methoxyphenyl)-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 108549864
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2-(4-propylphenoxy)acetamide
CID 108553098
N-[1-(2-phenylacetyl)piperidin-4-yl]propanamide
CID 110820721

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate (CID 55706209) is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)N2CCC(NC(=O)CCc3ccccc3)CC2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XVQXSPVJSXPBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-16-23(25(32)33-3)20(27-24(16)17(2)29)15-22(31)28-13-11-19(12-14-28)26-21(30)10-9-18-7-5-4-6-8-18/h4-8,19,27H,9-15H2,1-3H3,(H,26,30).
What are the key properties of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55706209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).