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

C29H31N5O5 — CID 1063988

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide (PubChem CID 1063988) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide
• PubChem CID: 1063988
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCN2CCOCC2)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H31N5O5/c35-28(22-6-3-7-25(18-22)34(37)38)31-24-8-9-27(33-12-10-21-4-1-2-5-23(21)20-33)26(19-24)29(36)30-11-13-32-14-16-39-17-15-32/h1-9,18-19H,10-17,20H2,(H,30,36)(H,31,35)
• InChIKey: NXFHQWHCHZSLKL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.47
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': '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-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide (CID 1063988) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCN2CCOCC2)c1)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is NXFHQWHCHZSLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c35-28(22-6-3-7-25(18-22)34(37)38)31-24-8-9-27(33-12-10-21-4-1-2-5-23(21)20-33)26(19-24)29(36)30-11-13-32-14-16-39-17-15-32/h1-9,18-19H,10-17,20H2,(H,30,36)(H,31,35).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide has a molecular weight of 529.60 g/mol, XLogP of 3.47, 8 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-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 1063988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).