N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide

About N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide

N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide (PubChem CID 58053783) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name	N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide
PubChem CID	58053783
Molecular Formula	C29H32N4O6
Molecular Weight	532.60 g/mol
Exact Mass	532.23
IUPAC Name	N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide
SMILES	CCN(CC)CCNC(=O)c1ccc2cc([C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)oc2c1
InChI	InChI=1S/C29H32N4O6/c1-4-32(5-2)11-10-30-26(35)19-7-6-18-13-24(39-23(18)12-19)29(15-25(34)31-28(29)37)17-33-16-20-8-9-21(38-3)14-22(20)27(33)36/h6-9,12-14H,4-5,10-11,15-17H2,1-3H3,(H,30,35)(H,31,34,37)/t29-/m1/s1
InChIKey	SWJYSPAMCVACET-GDLZYMKVSA-N
XLogP	2.45
TPSA	121.19 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide (CID 58053783) is N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide is CCN(CC)CCNC(=O)c1ccc2cc([C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)oc2c1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide?

The InChIKey is SWJYSPAMCVACET-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-4-32(5-2)11-10-30-26(35)19-7-6-18-13-24(39-23(18)12-19)29(15-25(34)31-28(29)37)17-33-16-20-8-9-21(38-3)14-22(20)27(33)36/h6-9,12-14H,4-5,10-11,15-17H2,1-3H3,(H,30,35)(H,31,34,37)/t29-/m1/s1.

What are the key properties of N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide?

N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-6-carboxamide is sourced from PubChem (CID 58053783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).