bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C85H108F9N7O7 — CID 159982748

About bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 159982748) has the molecular formula C85H108F9N7O7 and a molecular weight of 1510.82 g/mol. Its IUPAC name is bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 159982748
• Molecular Formula: C85H108F9N7O7
• Molecular Weight: 1510.82 g/mol
• Exact Mass: 1509.82
• IUPAC Name: bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: CCCOc1ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c(C)c1C.CCCOc1ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c(C)c1C.Cc1c(OCCCCN(C)CCO)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c1C
• InChI: InChI=1S/C31H42F3N3O3.2C27H33F3N2O2/c1-22-23(2)29(40-20-5-4-15-35(3)18-19-38)14-13-27(22)28-8-6-7-26-21-36(16-17-37(26)28)30(39)24-9-11-25(12-10-24)31(32,33)34;2*1-4-16-34-25-13-12-23(18(2)19(25)3)24-7-5-6-22-17-31(14-15-32(22)24)26(33)20-8-10-21(11-9-20)27(28,29)30/h9-14,26,28,38H,4-8,15-21H2,1-3H3;2*8-13,22,24H,4-7,14-17H2,1-3H3/t26-,28?;2*22-,24?/m000/s1
• InChIKey: OFZBZFLGLYUKBI-UIXGGECBSA-N
• XLogP: 17.78
• TPSA: 121.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.82
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 159982748) is bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is CCCOc1ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c(C)c1C.CCCOc1ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c(C)c1C.Cc1c(OCCCCN(C)CCO)ccc(C2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN23)c1C.

What is the InChIKey of bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is OFZBZFLGLYUKBI-UIXGGECBSA-N. The full InChI is InChI=1S/C31H42F3N3O3.2C27H33F3N2O2/c1-22-23(2)29(40-20-5-4-15-35(3)18-19-38)14-13-27(22)28-8-6-7-26-21-36(16-17-37(26)28)30(39)24-9-11-25(12-10-24)31(32,33)34;2*1-4-16-34-25-13-12-23(18(2)19(25)3)24-7-5-6-22-17-31(14-15-32(22)24)26(33)20-8-10-21(11-9-20)27(28,29)30/h9-14,26,28,38H,4-8,15-21H2,1-3H3;2*8-13,22,24H,4-7,14-17H2,1-3H3/t26-,28?;2*22-,24?/m000/s1.

What are the key properties of bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 1510.82 g/mol, XLogP of 17.78, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone);[(9aS)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 159982748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).