N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide

C28H29N3O2 — CID 1054098

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide (PubChem CID 1054098) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide
• PubChem CID: 1054098
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)N3CCCC3)c2)cc1
• InChI: InChI=1S/C28H29N3O2/c1-20-8-10-22(11-9-20)27(32)29-24-12-13-26(25(18-24)28(33)30-15-4-5-16-30)31-17-14-21-6-2-3-7-23(21)19-31/h2-3,6-13,18H,4-5,14-17,19H2,1H3,(H,29,32)
• InChIKey: IBRUPBWJWFKIIB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide?

The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide (CID 1054098) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide?

The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)N3CCCC3)c2)cc1.

What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide?

The InChIKey is IBRUPBWJWFKIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20-8-10-22(11-9-20)27(32)29-24-12-13-26(25(18-24)28(33)30-15-4-5-16-30)31-17-14-21-6-2-3-7-23(21)19-31/h2-3,6-13,18H,4-5,14-17,19H2,1H3,(H,29,32).

What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide?

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide has a molecular weight of 439.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 1054098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).