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

C28H34N2O4 — CID 134267959

IUPAC4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCNCC2(C)CCN(CCc3ccc4c(c3C)COC4=O)C2)ccc2c1COC2=O
InChIInChI=1S/C28H34N2O4/c1-18-20(4-6-22-24(18)14-33-26(22)31)8-11-29-16-28(3)10-13-30(17-28)12-9-21-5-7-23-25(19(21)2)15-34-27(23)32/h4-7,29H,8-17H2,1-3H3
InChIKeyAWFIDZOPCVRDIJ-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.73
Rot. Bonds8

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

4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one (PubChem CID 134267959) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one
PubChem CID134267959
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCNCC2(C)CCN(CCc3ccc4c(c3C)COC4=O)C2)ccc2c1COC2=O
InChIInChI=1S/C28H34N2O4/c1-18-20(4-6-22-24(18)14-33-26(22)31)8-11-29-16-28(3)10-13-30(17-28)12-9-21-5-7-23-25(19(21)2)15-34-27(23)32/h4-7,29H,8-17H2,1-3H3
InChIKeyAWFIDZOPCVRDIJ-UHFFFAOYSA-N
XLogP3.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one (CID 134267959) is 4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCNCC2(C)CCN(CCc3ccc4c(c3C)COC4=O)C2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is AWFIDZOPCVRDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-18-20(4-6-22-24(18)14-33-26(22)31)8-11-29-16-28(3)10-13-30(17-28)12-9-21-5-7-23-25(19(21)2)15-34-27(23)32/h4-7,29H,8-17H2,1-3H3.
What are the key properties of 4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 462.59 g/mol, XLogP of 3.73, 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-[[3-methyl-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]methylamino]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 134267959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).