bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide

C165H185F6N11O15S3 — CID 158700012

About bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide

bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide (PubChem CID 158700012) has the molecular formula C165H185F6N11O15S3 and a molecular weight of 2772.55 g/mol. Its IUPAC name is bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide
• PubChem CID: 158700012
• Molecular Formula: C165H185F6N11O15S3
• Molecular Weight: 2772.55 g/mol
• Exact Mass: 2770.31
• IUPAC Name: bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide
• SMILES: COC(=O)c1cccc([C@]2(C)C[C@@H]3CN(Cc4ccccc4)[C@@H](c4ccccc4)CN3C[C@@H]2C)c1.CS(=O)(=O)N(c1ccccc1)S(=O)(=O)C(F)(F)F.C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(C(=O)O)c1.C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(C(=O)O)c1.C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1.C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1.O=Cc1ccccc1
• InChI: InChI=1S/C31H36N2O2.C30H33F3N2O3S.2C30H34N2O2.C29H34N2O.C8H8F3NO4S2.C7H6O/c1-23-19-32-22-29(25-13-8-5-9-14-25)33(20-24-11-6-4-7-12-24)21-28(32)18-31(23,2)27-16-10-15-26(17-27)30(34)35-3;1-22-18-34-21-28(24-12-7-4-8-13-24)35(19-23-10-5-3-6-11-23)20-26(34)17-29(22,2)25-14-9-15-27(16-25)38-39(36,37)30(31,32)33;2*1-22-18-31-21-28(24-12-7-4-8-13-24)32(19-23-10-5-3-6-11-23)20-27(31)17-30(22,2)26-15-9-14-25(16-26)29(33)34;1-22-18-30-21-28(24-12-7-4-8-13-24)31(19-23-10-5-3-6-11-23)20-26(30)17-29(22,2)25-14-9-15-27(32)16-25;1-17(13,14)12(7-5-3-2-4-6-7)18(15,16)8(9,10)11;8-6-7-4-2-1-3-5-7/h4-17,23,28-29H,18-22H2,1-3H3;3-16,22,26,28H,17-21H2,1-2H3;2*3-16,22,27-28H,17-21H2,1-2H3,(H,33,34);3-16,22,26,28,32H,17-21H2,1-2H3;2-6H,1H3;1-6H/t23-,28+,29+,31+;22-,26+,28+,29+;2*22-,27+,28+,30+;22-,26+,28+,29+;;/m00000../s1
• InChIKey: IHKRJEVCRFMEJC-HVGIZHJSSA-N
• XLogP: 31.48
• TPSA: 285.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2772.55
LogP ≤ 5	31.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide?

The IUPAC name of bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide (CID 158700012) is bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide.

What is the SMILES notation for bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide?

The canonical SMILES for bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide is COC(=O)c1cccc([C@]2(C)C[C@@H]3CN(Cc4ccccc4)[C@@H](c4ccccc4)CN3C[C@@H]2C)c1.CS(=O)(=O)N(c1ccccc1)S(=O)(=O)C(F)(F)F.C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(C(=O)O)c1.C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(C(=O)O)c1.C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1.C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1.O=Cc1ccccc1.

What is the InChIKey of bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide?

The InChIKey is IHKRJEVCRFMEJC-HVGIZHJSSA-N. The full InChI is InChI=1S/C31H36N2O2.C30H33F3N2O3S.2C30H34N2O2.C29H34N2O.C8H8F3NO4S2.C7H6O/c1-23-19-32-22-29(25-13-8-5-9-14-25)33(20-24-11-6-4-7-12-24)21-28(32)18-31(23,2)27-16-10-15-26(17-27)30(34)35-3;1-22-18-34-21-28(24-12-7-4-8-13-24)35(19-23-10-5-3-6-11-23)20-26(34)17-29(22,2)25-14-9-15-27(16-25)38-39(36,37)30(31,32)33;2*1-22-18-31-21-28(24-12-7-4-8-13-24)32(19-23-10-5-3-6-11-23)20-27(31)17-30(22,2)26-15-9-14-25(16-26)29(33)34;1-22-18-30-21-28(24-12-7-4-8-13-24)31(19-23-10-5-3-6-11-23)20-26(30)17-29(22,2)25-14-9-15-27(32)16-25;1-17(13,14)12(7-5-3-2-4-6-7)18(15,16)8(9,10)11;8-6-7-4-2-1-3-5-7/h4-17,23,28-29H,18-22H2,1-3H3;3-16,22,26,28H,17-21H2,1-2H3;2*3-16,22,27-28H,17-21H2,1-2H3,(H,33,34);3-16,22,26,28,32H,17-21H2,1-2H3;2-6H,1H3;1-6H/t23-,28+,29+,31+;22-,26+,28+,29+;2*22-,27+,28+,30+;22-,26+,28+,29+;;/m00000../s1.

What are the key properties of bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide?

bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide has a molecular weight of 2772.55 g/mol, XLogP of 31.48, 29 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoic acid);3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol;[3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenyl] trifluoromethanesulfonate;benzaldehyde;methyl 3-[(3S,7R,8R,9aR)-2-benzyl-7,8-dimethyl-3-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]benzoate;1,1,1-trifluoro-N-methylsulfonyl-N-phenylmethanesulfonamide is sourced from PubChem (CID 158700012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).