3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

C30H31Cl2N3O5S — CID 59478662

About 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478662) has the molecular formula C30H31Cl2N3O5S and a molecular weight of 616.57 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478662
• Molecular Formula: C30H31Cl2N3O5S
• Molecular Weight: 616.57 g/mol
• Exact Mass: 615.14
• IUPAC Name: 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CS(=O)(=O)N1CCCCC1CN1C(=O)c2ccccc2C(C(=O)NOCc2ccccc2)C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H31Cl2N3O5S/c1-41(38,39)35-16-8-7-11-22(35)18-34-28(25-15-14-21(31)17-26(25)32)27(23-12-5-6-13-24(23)30(34)37)29(36)33-40-19-20-9-3-2-4-10-20/h2-6,9-10,12-15,17,22,27-28H,7-8,11,16,18-19H2,1H3,(H,33,36)
• InChIKey: PLSYVFJFKLLTAE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (CID 59478662) is 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is CS(=O)(=O)N1CCCCC1CN1C(=O)c2ccccc2C(C(=O)NOCc2ccccc2)C1c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is PLSYVFJFKLLTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O5S/c1-41(38,39)35-16-8-7-11-22(35)18-34-28(25-15-14-21(31)17-26(25)32)27(23-12-5-6-13-24(23)30(34)37)29(36)33-40-19-20-9-3-2-4-10-20/h2-6,9-10,12-15,17,22,27-28H,7-8,11,16,18-19H2,1H3,(H,33,36).

What are the key properties of 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 616.57 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).