5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C33H48N4O3 — CID 3919832

About 5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 3919832) has the molecular formula C33H48N4O3 and a molecular weight of 548.77 g/mol. Its IUPAC name is 5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 3919832
• Molecular Formula: C33H48N4O3
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.37
• IUPAC Name: 5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCCCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1
• InChI: InChI=1S/C33H48N4O3/c1-2-3-4-5-6-7-8-14-32(38)35-29-15-16-31(37-20-17-27-12-9-10-13-28(27)26-37)30(25-29)33(39)34-18-11-19-36-21-23-40-24-22-36/h9-10,12-13,15-16,25H,2-8,11,14,17-24,26H2,1H3,(H,34,39)(H,35,38)
• InChIKey: CGQWCACOZJTCEE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	5.78
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 3919832) is 5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for 5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CCCCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1.

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

The InChIKey is CGQWCACOZJTCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O3/c1-2-3-4-5-6-7-8-14-32(38)35-29-15-16-31(37-20-17-27-12-9-10-13-28(27)26-37)30(25-29)33(39)34-18-11-19-36-21-23-40-24-22-36/h9-10,12-13,15-16,25H,2-8,11,14,17-24,26H2,1H3,(H,34,39)(H,35,38).

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

5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 548.77 g/mol, XLogP of 5.78, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 3919832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).