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

C30H34N4O3 — CID 3428509

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3428509) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 3428509
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: Cc1cccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCC3CCCO3)c2)c1C
• InChI: InChI=1S/C30H34N4O3/c1-20-7-5-11-27(21(20)2)33-30(36)32-24-12-13-28(34-15-14-22-8-3-4-9-23(22)19-34)26(17-24)29(35)31-18-25-10-6-16-37-25/h3-5,7-9,11-13,17,25H,6,10,14-16,18-19H2,1-2H3,(H,31,35)(H2,32,33,36)
• InChIKey: VXGYUCGDGVRIGQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.42
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'}

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 3428509) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide is Cc1cccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCC3CCCO3)c2)c1C.

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

The InChIKey is VXGYUCGDGVRIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-20-7-5-11-27(21(20)2)33-30(36)32-24-12-13-28(34-15-14-22-8-3-4-9-23(22)19-34)26(17-24)29(35)31-18-25-10-6-16-37-25/h3-5,7-9,11-13,17,25H,6,10,14-16,18-19H2,1-2H3,(H,31,35)(H2,32,33,36).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 498.63 g/mol, XLogP of 5.42, 6 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-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3428509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).