methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate

C22H28N2O5 — CID 55748469

IUPACmethyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NCc2cccc(COC(C)C)c2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C22H28N2O5/c1-13(2)29-12-17-8-6-7-16(9-17)11-23-19(26)10-18-20(22(27)28-5)14(3)21(24-18)15(4)25/h6-9,13,24H,10-12H2,1-5H3,(H,23,26)
InChIKeyVSGBOTQQRDPKTI-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.10
Rot. Bonds9

About methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate

methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate (PubChem CID 55748469) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate
PubChem CID55748469
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NCc2cccc(COC(C)C)c2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C22H28N2O5/c1-13(2)29-12-17-8-6-7-16(9-17)11-23-19(26)10-18-20(22(27)28-5)14(3)21(24-18)15(4)25/h6-9,13,24H,10-12H2,1-5H3,(H,23,26)
InChIKeyVSGBOTQQRDPKTI-UHFFFAOYSA-N
XLogP3.10
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate (CID 55748469) is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)NCc2cccc(COC(C)C)c2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is VSGBOTQQRDPKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13(2)29-12-17-8-6-7-16(9-17)11-23-19(26)10-18-20(22(27)28-5)14(3)21(24-18)15(4)25/h6-9,13,24H,10-12H2,1-5H3,(H,23,26).
What are the key properties of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.10, 9 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-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55748469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).