9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine

C52H67F3N6O — CID 143070225

About 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine

9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine (PubChem CID 143070225) has the molecular formula C52H67F3N6O and a molecular weight of 849.14 g/mol. Its IUPAC name is 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine.

Molecular Properties

• Compound Name: 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine
• PubChem CID: 143070225
• Molecular Formula: C52H67F3N6O
• Molecular Weight: 849.14 g/mol
• Exact Mass: 848.53
• IUPAC Name: 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine
• SMILES: CCc1ccc2c(c1)C1OC(CN3CCN(C)CC3)CCC1C(c1ccccc1)N2.CN1CCN(CC2CCC3C(C2)c2cc(C(F)(F)F)ccc2NC3c2ccccc2)CC1
• InChI: InChI=1S/C26H32F3N3.C26H35N3O/c1-31-11-13-32(14-12-31)17-18-7-9-21-22(15-18)23-16-20(26(27,28)29)8-10-24(23)30-25(21)19-5-3-2-4-6-19;1-3-19-9-12-24-23(17-19)26-22(25(27-24)20-7-5-4-6-8-20)11-10-21(30-26)18-29-15-13-28(2)14-16-29/h2-6,8,10,16,18,21-22,25,30H,7,9,11-15,17H2,1H3;4-9,12,17,21-22,25-27H,3,10-11,13-16,18H2,1-2H3
• InChIKey: FZSXKANQMLDGMF-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 46.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.14
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine?

The IUPAC name of 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine (CID 143070225) is 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine.

What is the SMILES notation for 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine?

The canonical SMILES for 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine is CCc1ccc2c(c1)C1OC(CN3CCN(C)CC3)CCC1C(c1ccccc1)N2.CN1CCN(CC2CCC3C(C2)c2cc(C(F)(F)F)ccc2NC3c2ccccc2)CC1.

What is the InChIKey of 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine?

The InChIKey is FZSXKANQMLDGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3.C26H35N3O/c1-31-11-13-32(14-12-31)17-18-7-9-21-22(15-18)23-16-20(26(27,28)29)8-10-24(23)30-25(21)19-5-3-2-4-6-19;1-3-19-9-12-24-23(17-19)26-22(25(27-24)20-7-5-4-6-8-20)11-10-21(30-26)18-29-15-13-28(2)14-16-29/h2-6,8,10,16,18,21-22,25,30H,7,9,11-15,17H2,1H3;4-9,12,17,21-22,25-27H,3,10-11,13-16,18H2,1-2H3.

What are the key properties of 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine?

9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine has a molecular weight of 849.14 g/mol, XLogP of 10.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine is sourced from PubChem (CID 143070225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).