2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C39H36N2O — CID 16746382

About 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746382) has the molecular formula C39H36N2O and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
• PubChem CID: 16746382
• Molecular Formula: C39H36N2O
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.28
• IUPAC Name: 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
• SMILES: CN(C)c1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1
• InChI: InChI=1S/C39H36N2O/c1-40(2)34-22-20-29(21-23-34)31-14-8-15-32(24-31)35-16-9-17-36-37(35)39(42)41(26-27-10-4-3-5-11-27)38(36)33-19-18-28-12-6-7-13-30(28)25-33/h3-15,17-25,35-38H,16,26H2,1-2H3
• InChIKey: ITXZGYAYVGPCCN-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The IUPAC name of 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746382) is 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

What is the SMILES notation for 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The canonical SMILES for 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CN(C)c1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1.

What is the InChIKey of 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

The InChIKey is ITXZGYAYVGPCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O/c1-40(2)34-22-20-29(21-23-34)31-14-8-15-32(24-31)35-16-9-17-36-37(35)39(42)41(26-27-10-4-3-5-11-27)38(36)33-19-18-28-12-6-7-13-30(28)25-33/h3-15,17-25,35-38H,16,26H2,1-2H3.

What are the key properties of 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?

2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 548.73 g/mol, XLogP of 8.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-[3-[4-(dimethylamino)phenyl]phenyl]-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).