1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one

C28H29Cl2N3O — CID 10480878

About 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one

1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 10480878) has the molecular formula C28H29Cl2N3O and a molecular weight of 494.47 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 10480878
• Molecular Formula: C28H29Cl2N3O
• Molecular Weight: 494.47 g/mol
• Exact Mass: 493.17
• IUPAC Name: 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one
• SMILES: O=C1Cc2ccccc2C(c2cccc(Cl)c2)N1CCCN1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C28H29Cl2N3O/c29-23-8-3-7-22(18-23)28-26-11-2-1-6-21(26)19-27(34)33(28)13-5-12-31-14-16-32(17-15-31)25-10-4-9-24(30)20-25/h1-4,6-11,18,20,28H,5,12-17,19H2
• InChIKey: BQPOCKTVZRKTFL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one (CID 10480878) is 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one is O=C1Cc2ccccc2C(c2cccc(Cl)c2)N1CCCN1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is BQPOCKTVZRKTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O/c29-23-8-3-7-22(18-23)28-26-11-2-1-6-21(26)19-27(34)33(28)13-5-12-31-14-16-32(17-15-31)25-10-4-9-24(30)20-25/h1-4,6-11,18,20,28H,5,12-17,19H2.

What are the key properties of 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one?

1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 494.47 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 10480878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).