2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide

C30H33N5O5 — CID 42659455

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide (PubChem CID 42659455) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide
• PubChem CID: 42659455
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H33N5O5/c36-29(23-6-9-26(10-7-23)35(38)39)32-25-8-11-28(34-15-12-22-4-1-2-5-24(22)21-34)27(20-25)30(37)31-13-3-14-33-16-18-40-19-17-33/h1-2,4-11,20H,3,12-19,21H2,(H,31,37)(H,32,36)
• InChIKey: RXJAIZSZTGWAQD-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide (CID 42659455) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is RXJAIZSZTGWAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c36-29(23-6-9-26(10-7-23)35(38)39)32-25-8-11-28(34-15-12-22-4-1-2-5-24(22)21-34)27(20-25)30(37)31-13-3-14-33-16-18-40-19-17-33/h1-2,4-11,20H,3,12-19,21H2,(H,31,37)(H,32,36).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide has a molecular weight of 543.62 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 42659455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).