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

C29H34N4O3 — CID 3500201

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide (PubChem CID 3500201) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
• PubChem CID: 3500201
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCNC(=O)c1cc(NC(=O)Nc2cccc(C)c2C)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C29H34N4O3/c1-20-8-6-11-26(21(20)2)32-29(35)31-24-12-13-27(25(18-24)28(34)30-15-7-17-36-3)33-16-14-22-9-4-5-10-23(22)19-33/h4-6,8-13,18H,7,14-17,19H2,1-3H3,(H,30,34)(H2,31,32,35)
• InChIKey: UKQWNUHZVHWFHO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide (CID 3500201) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cc(NC(=O)Nc2cccc(C)c2C)ccc1N1CCc2ccccc2C1.

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

The InChIKey is UKQWNUHZVHWFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-20-8-6-11-26(21(20)2)32-29(35)31-24-12-13-27(25(18-24)28(34)30-15-7-17-36-3)33-16-14-22-9-4-5-10-23(22)19-33/h4-6,8-13,18H,7,14-17,19H2,1-3H3,(H,30,34)(H2,31,32,35).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide has a molecular weight of 486.62 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3500201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).