N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide

C29H33N5O2 — CID 122639622

IUPACN-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESCc1cccc(Nc2ccc(NC(=O)c3ccc(NCCN4CCCC4)cc3)c3c2CNC3=O)c1C
InChIInChI=1S/C29H33N5O2/c1-19-6-5-7-24(20(19)2)32-25-12-13-26(27-23(25)18-31-29(27)36)33-28(35)21-8-10-22(11-9-21)30-14-17-34-15-3-4-16-34/h5-13,30,32H,3-4,14-18H2,1-2H3,(H,31,36)(H,33,35)
InChIKeyHBORKRVHWSXNLX-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.05
Rot. Bonds8

About N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide

N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide (PubChem CID 122639622) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide.

Molecular Properties

Compound NameN-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
PubChem CID122639622
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC NameN-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESCc1cccc(Nc2ccc(NC(=O)c3ccc(NCCN4CCCC4)cc3)c3c2CNC3=O)c1C
InChIInChI=1S/C29H33N5O2/c1-19-6-5-7-24(20(19)2)32-25-12-13-26(27-23(25)18-31-29(27)36)33-28(35)21-8-10-22(11-9-21)30-14-17-34-15-3-4-16-34/h5-13,30,32H,3-4,14-18H2,1-2H3,(H,31,36)(H,33,35)
InChIKeyHBORKRVHWSXNLX-UHFFFAOYSA-N
XLogP5.05
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide 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 N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The IUPAC name of N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide (CID 122639622) is N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide.
What is the SMILES notation for N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The canonical SMILES for N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide is Cc1cccc(Nc2ccc(NC(=O)c3ccc(NCCN4CCCC4)cc3)c3c2CNC3=O)c1C.
What is the InChIKey of N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The InChIKey is HBORKRVHWSXNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-19-6-5-7-24(20(19)2)32-25-12-13-26(27-23(25)18-31-29(27)36)33-28(35)21-8-10-22(11-9-21)30-14-17-34-15-3-4-16-34/h5-13,30,32H,3-4,14-18H2,1-2H3,(H,31,36)(H,33,35).
What are the key properties of N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide?
N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide has a molecular weight of 483.62 g/mol, XLogP of 5.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide is sourced from PubChem (CID 122639622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).