3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

C33H28Cl2N2O4 — CID 59478647

About 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 59478647) has the molecular formula C33H28Cl2N2O4 and a molecular weight of 587.50 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 59478647
• Molecular Formula: C33H28Cl2N2O4
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.14
• IUPAC Name: 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=C(NOCc1ccccc1)C1c2ccccc2C(=O)N(C2Cc3ccccc3CC2O)C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H28Cl2N2O4/c34-23-14-15-26(27(35)18-23)31-30(32(39)36-41-19-20-8-2-1-3-9-20)24-12-6-7-13-25(24)33(40)37(31)28-16-21-10-4-5-11-22(21)17-29(28)38/h1-15,18,28-31,38H,16-17,19H2,(H,36,39)
• InChIKey: DPZJMEYCKGJODC-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (CID 59478647) is 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is O=C(NOCc1ccccc1)C1c2ccccc2C(=O)N(C2Cc3ccccc3CC2O)C1c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is DPZJMEYCKGJODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N2O4/c34-23-14-15-26(27(35)18-23)31-30(32(39)36-41-19-20-8-2-1-3-9-20)24-12-6-7-13-25(24)33(40)37(31)28-16-21-10-4-5-11-22(21)17-29(28)38/h1-15,18,28-31,38H,16-17,19H2,(H,36,39).

What are the key properties of 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 587.50 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 59478647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).