2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide

C30H28N4O2 — CID 42762515

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42762515) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42762515
• Molecular Formula: C30H28N4O2
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.22
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCc3cccnc3)c2)cc1
• InChI: InChI=1S/C30H28N4O2/c1-21-8-10-24(11-9-21)29(35)33-26-12-13-28(34-16-14-23-6-2-3-7-25(23)20-34)27(17-26)30(36)32-19-22-5-4-15-31-18-22/h2-13,15,17-18H,14,16,19-20H2,1H3,(H,32,36)(H,33,35)
• InChIKey: PDKDCWSYWVKUMO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
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-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide (CID 42762515) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCc3cccnc3)c2)cc1.

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

The InChIKey is PDKDCWSYWVKUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-21-8-10-24(11-9-21)29(35)33-26-12-13-28(34-16-14-23-6-2-3-7-25(23)20-34)27(17-26)30(36)32-19-22-5-4-15-31-18-22/h2-13,15,17-18H,14,16,19-20H2,1H3,(H,32,36)(H,33,35).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 476.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 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-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42762515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).