1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one

C34H34N6O — CID 157464006

About 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one

1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one (PubChem CID 157464006) has the molecular formula C34H34N6O and a molecular weight of 542.69 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one
• PubChem CID: 157464006
• Molecular Formula: C34H34N6O
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.28
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one
• SMILES: CN(C)c1ccc(CC(=O)Cc2ccc(-c3ccc4ncc(N5CCN(c6ccncc6)CC5)nc4c3)cc2)cc1
• InChI: InChI=1S/C34H34N6O/c1-38(2)29-10-5-26(6-11-29)22-31(41)21-25-3-7-27(8-4-25)28-9-12-32-33(23-28)37-34(24-36-32)40-19-17-39(18-20-40)30-13-15-35-16-14-30/h3-16,23-24H,17-22H2,1-2H3
• InChIKey: BUGJZHHCGXPNAG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 65.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one?

The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one (CID 157464006) is 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one.

What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one?

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one is CN(C)c1ccc(CC(=O)Cc2ccc(-c3ccc4ncc(N5CCN(c6ccncc6)CC5)nc4c3)cc2)cc1.

What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one?

The InChIKey is BUGJZHHCGXPNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O/c1-38(2)29-10-5-26(6-11-29)22-31(41)21-25-3-7-27(8-4-25)28-9-12-32-33(23-28)37-34(24-36-32)40-19-17-39(18-20-40)30-13-15-35-16-14-30/h3-16,23-24H,17-22H2,1-2H3.

What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one?

1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one has a molecular weight of 542.69 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)phenyl]-3-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)quinoxalin-6-yl]phenyl]propan-2-one is sourced from PubChem (CID 157464006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).