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

C28H28ClN3O2 — CID 3538442

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

2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide (PubChem CID 3538442) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide
• PubChem CID: 3538442
• Molecular Formula: C28H28ClN3O2
• Molecular Weight: 474.00 g/mol
• Exact Mass: 473.19
• IUPAC Name: 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCC2)c1)C(Cl)c1ccccc1
• InChI: InChI=1S/C28H28ClN3O2/c29-26(21-9-2-1-3-10-21)27(33)30-23-12-13-25(24(18-23)28(34)31-15-6-7-16-31)32-17-14-20-8-4-5-11-22(20)19-32/h1-5,8-13,18,26H,6-7,14-17,19H2,(H,30,33)
• InChIKey: JSNCGYHWKJJYPS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	5.40
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide (CID 3538442) is 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide.

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

The canonical SMILES for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCC2)c1)C(Cl)c1ccccc1.

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

The InChIKey is JSNCGYHWKJJYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c29-26(21-9-2-1-3-10-21)27(33)30-23-12-13-25(24(18-23)28(34)31-15-6-7-16-31)32-17-14-20-8-4-5-11-22(20)19-32/h1-5,8-13,18,26H,6-7,14-17,19H2,(H,30,33).

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

2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide has a molecular weight of 474.00 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 3538442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).