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

C35H36N4O3 — CID 1064004

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide (PubChem CID 1064004) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide
• PubChem CID: 1064004
• Molecular Formula: C35H36N4O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.28
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCN2CCOCC2)c1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C35H36N4O3/c40-34(29-12-10-28(11-13-29)26-6-2-1-3-7-26)37-31-14-15-33(39-18-16-27-8-4-5-9-30(27)25-39)32(24-31)35(41)36-17-19-38-20-22-42-23-21-38/h1-15,24H,16-23,25H2,(H,36,41)(H,37,40)
• InChIKey: KWAAJNBEWIAUOT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
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)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide (CID 1064004) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCN2CCOCC2)c1)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is KWAAJNBEWIAUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O3/c40-34(29-12-10-28(11-13-29)26-6-2-1-3-7-26)37-31-14-15-33(39-18-16-27-8-4-5-9-30(27)25-39)32(24-31)35(41)36-17-19-38-20-22-42-23-21-38/h1-15,24H,16-23,25H2,(H,36,41)(H,37,40).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide has a molecular weight of 560.70 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 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)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide is sourced from PubChem (CID 1064004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).