1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol

C67H89Cl6N9O9 — CID 159572759

About 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol

1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol (PubChem CID 159572759) has the molecular formula C67H89Cl6N9O9 and a molecular weight of 1377.22 g/mol. Its IUPAC name is 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol.

Molecular Properties

• Compound Name: 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol
• PubChem CID: 159572759
• Molecular Formula: C67H89Cl6N9O9
• Molecular Weight: 1377.22 g/mol
• Exact Mass: 1373.49
• IUPAC Name: 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol
• SMILES: CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1COC[C@@H]2N1CCCC1.CO.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)[C@@H]2COC[C@H](N3CCCC3)[C@H]21.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2COC[C@H](N3CCCC3)[C@H]21.O=CO
• InChI: InChI=1S/C26H31Cl2N3O2.C20H27Cl2N3O2.C19H25Cl2N3O2.CH2O2.CH4O/c27-21-9-8-20(14-22(21)28)15-25(32)31-13-12-30(16-19-6-2-1-3-7-19)24-18-33-17-23(26(24)31)29-10-4-5-11-29;1-23-8-9-25(19(26)11-14-4-5-15(21)16(22)10-14)20-17(23)12-27-13-18(20)24-6-2-3-7-24;20-14-4-3-13(9-15(14)21)10-18(25)24-8-5-22-16-11-26-12-17(19(16)24)23-6-1-2-7-23;2-1-3;1-2/h1-3,6-9,14,23-24,26H,4-5,10-13,15-18H2;4-5,10,17-18,20H,2-3,6-9,11-13H2,1H3;3-4,9,16-17,19,22H,1-2,5-8,10-12H2;1H,(H,2,3);2H,1H3/t23-,24+,26+;17-,18+,20+;16-,17+,19+;;/m011../s1
• InChIKey: MIAJCGYUHYTVGW-JKABNMSOSA-N
• XLogP: 8.16
• TPSA: 174.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.22
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol?

The IUPAC name of 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol (CID 159572759) is 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol.

What is the SMILES notation for 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol?

The canonical SMILES for 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol is CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1COC[C@@H]2N1CCCC1.CO.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)[C@@H]2COC[C@H](N3CCCC3)[C@H]21.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2COC[C@H](N3CCCC3)[C@H]21.O=CO.

What is the InChIKey of 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol?

The InChIKey is MIAJCGYUHYTVGW-JKABNMSOSA-N. The full InChI is InChI=1S/C26H31Cl2N3O2.C20H27Cl2N3O2.C19H25Cl2N3O2.CH2O2.CH4O/c27-21-9-8-20(14-22(21)28)15-25(32)31-13-12-30(16-19-6-2-1-3-7-19)24-18-33-17-23(26(24)31)29-10-4-5-11-29;1-23-8-9-25(19(26)11-14-4-5-15(21)16(22)10-14)20-17(23)12-27-13-18(20)24-6-2-3-7-24;20-14-4-3-13(9-15(14)21)10-18(25)24-8-5-22-16-11-26-12-17(19(16)24)23-6-1-2-7-23;2-1-3;1-2/h1-3,6-9,14,23-24,26H,4-5,10-13,15-18H2;4-5,10,17-18,20H,2-3,6-9,11-13H2,1H3;3-4,9,16-17,19,22H,1-2,5-8,10-12H2;1H,(H,2,3);2H,1H3/t23-,24+,26+;17-,18+,20+;16-,17+,19+;;/m011../s1.

What are the key properties of 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol?

1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol has a molecular weight of 1377.22 g/mol, XLogP of 8.16, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS,8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;1-[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone;formic acid;methanol is sourced from PubChem (CID 159572759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).