2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide

C31H37N5O3 — CID 1064339

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 1064339) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 1064339
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: Cc1cccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCCN3CCOCC3)c2)c1C
• InChI: InChI=1S/C31H37N5O3/c1-22-6-5-9-28(23(22)2)34-31(38)33-26-10-11-29(36-14-12-24-7-3-4-8-25(24)21-36)27(20-26)30(37)32-13-15-35-16-18-39-19-17-35/h3-11,20H,12-19,21H2,1-2H3,(H,32,37)(H2,33,34,38)
• InChIKey: GLPBVCPFXZUNBE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide (CID 1064339) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide is Cc1cccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCCN3CCOCC3)c2)c1C.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is GLPBVCPFXZUNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-22-6-5-9-28(23(22)2)34-31(38)33-26-10-11-29(36-14-12-24-7-3-4-8-25(24)21-36)27(20-26)30(37)32-13-15-35-16-18-39-19-17-35/h3-11,20H,12-19,21H2,1-2H3,(H,32,37)(H2,33,34,38).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 527.67 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 1064339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).