2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide

About 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide

2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide (PubChem CID 91139758) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name	2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide
PubChem CID	91139758
Molecular Formula	C23H22N4O6
Molecular Weight	450.45 g/mol
Exact Mass	450.15
IUPAC Name	2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide
SMILES	COc1ccc2c(c1)C(=O)N(CC1(C3=CC4(C)C=CC(C(N)=O)=CC4O3)NC(=O)NC1=O)C2
InChI	InChI=1S/C23H22N4O6/c1-22-6-5-12(18(24)28)7-16(22)33-17(9-22)23(20(30)25-21(31)26-23)11-27-10-13-3-4-14(32-2)8-15(13)19(27)29/h3-9,16H,10-11H2,1-2H3,(H2,24,28)(H2,25,26,30,31)
InChIKey	XRMUDZSQEVIWCZ-UHFFFAOYSA-N
XLogP	0.50
TPSA	140.06 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide?

The IUPAC name of 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide (CID 91139758) is 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide.

What is the SMILES notation for 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide?

The canonical SMILES for 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide is COc1ccc2c(c1)C(=O)N(CC1(C3=CC4(C)C=CC(C(N)=O)=CC4O3)NC(=O)NC1=O)C2.

What is the InChIKey of 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide?

The InChIKey is XRMUDZSQEVIWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-22-6-5-12(18(24)28)7-16(22)33-17(9-22)23(20(30)25-21(31)26-23)11-27-10-13-3-4-14(32-2)8-15(13)19(27)29/h3-9,16H,10-11H2,1-2H3,(H2,24,28)(H2,25,26,30,31).

What are the key properties of 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide?

2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a-methyl-7aH-1-benzofuran-6-carboxamide is sourced from PubChem (CID 91139758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).