4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one

C30H36N2O4 — CID 134267989

IUPAC4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCNC2(C3CCN(CCc4ccc5c(c4C)COC5=O)C3)CCC2)ccc2c1COC2=O
InChIInChI=1S/C30H36N2O4/c1-19-21(4-6-24-26(19)17-35-28(24)33)8-13-31-30(11-3-12-30)23-10-15-32(16-23)14-9-22-5-7-25-27(20(22)2)18-36-29(25)34/h4-7,23,31H,3,8-18H2,1-2H3
InChIKeyIAGUVJYNBJKNEU-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.26
Rot. Bonds8

About 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one (PubChem CID 134267989) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one
PubChem CID134267989
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCNC2(C3CCN(CCc4ccc5c(c4C)COC5=O)C3)CCC2)ccc2c1COC2=O
InChIInChI=1S/C30H36N2O4/c1-19-21(4-6-24-26(19)17-35-28(24)33)8-13-31-30(11-3-12-30)23-10-15-32(16-23)14-9-22-5-7-25-27(20(22)2)18-36-29(25)34/h4-7,23,31H,3,8-18H2,1-2H3
InChIKeyIAGUVJYNBJKNEU-UHFFFAOYSA-N
XLogP4.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one (CID 134267989) is 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCNC2(C3CCN(CCc4ccc5c(c4C)COC5=O)C3)CCC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is IAGUVJYNBJKNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-19-21(4-6-24-26(19)17-35-28(24)33)8-13-31-30(11-3-12-30)23-10-15-32(16-23)14-9-22-5-7-25-27(20(22)2)18-36-29(25)34/h4-7,23,31H,3,8-18H2,1-2H3.
What are the key properties of 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 488.63 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[[1-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]amino]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 134267989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).