1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C38H33F3N6O3 — CID 46190726

About 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 46190726) has the molecular formula C38H33F3N6O3 and a molecular weight of 678.72 g/mol. Its IUPAC name is 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• PubChem CID: 46190726
• Molecular Formula: C38H33F3N6O3
• Molecular Weight: 678.72 g/mol
• Exact Mass: 678.26
• IUPAC Name: 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• SMILES: O=C(CN1CCOCC1)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C38H33F3N6O3/c39-38(40,41)31-21-29(7-9-34(31)45-11-13-46(14-12-45)36(49)24-44-15-17-50-18-16-44)47-35(48)10-6-27-22-43-33-8-5-25(20-30(33)37(27)47)28-19-26-3-1-2-4-32(26)42-23-28/h1-10,19-23H,11-18,24H2
• InChIKey: IAKROGMGSQIRTK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 83.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 46190726) is 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is O=C(CN1CCOCC1)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The InChIKey is IAKROGMGSQIRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N6O3/c39-38(40,41)31-21-29(7-9-34(31)45-11-13-46(14-12-45)36(49)24-44-15-17-50-18-16-44)47-35(48)10-6-27-22-43-33-8-5-25(20-30(33)37(27)47)28-19-26-3-1-2-4-32(26)42-23-28/h1-10,19-23H,11-18,24H2.

What are the key properties of 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 678.72 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 46190726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).