2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride

C54H73Cl2F3N6O2 — CID 158513972

About 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride

2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride (PubChem CID 158513972) has the molecular formula C54H73Cl2F3N6O2 and a molecular weight of 966.12 g/mol. Its IUPAC name is 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride
• PubChem CID: 158513972
• Molecular Formula: C54H73Cl2F3N6O2
• Molecular Weight: 966.12 g/mol
• Exact Mass: 964.51
• IUPAC Name: 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride
• SMILES: Cl.Cl.O=C(CC1CCC(CCN2CC[C@H]3CN(CC(F)(F)F)C[C@@H]3C2)CC1)c1cccc2ncccc12.O=C(CC1CCC(CCN2CC[C@H]3CNC[C@@H]3C2)CC1)c1cccc2ncccc12
• InChI: InChI=1S/C28H36F3N3O.C26H35N3O.2ClH/c29-28(30,31)19-34-16-22-11-14-33(17-23(22)18-34)13-10-20-6-8-21(9-7-20)15-27(35)25-3-1-5-26-24(25)4-2-12-32-26;30-26(24-3-1-5-25-23(24)4-2-12-28-25)15-20-8-6-19(7-9-20)10-13-29-14-11-21-16-27-17-22(21)18-29;;/h1-5,12,20-23H,6-11,13-19H2;1-5,12,19-22,27H,6-11,13-18H2;2*1H/t20?,21?,22-,23-;19?,20?,21-,22+;;/m00../s1
• InChIKey: LCZORDRRERIDNE-XIHKYZIHSA-N
• XLogP: 11.21
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.12
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride?

The IUPAC name of 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride (CID 158513972) is 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride.

What is the SMILES notation for 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride?

The canonical SMILES for 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride is Cl.Cl.O=C(CC1CCC(CCN2CC[C@H]3CN(CC(F)(F)F)C[C@@H]3C2)CC1)c1cccc2ncccc12.O=C(CC1CCC(CCN2CC[C@H]3CNC[C@@H]3C2)CC1)c1cccc2ncccc12.

What is the InChIKey of 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride?

The InChIKey is LCZORDRRERIDNE-XIHKYZIHSA-N. The full InChI is InChI=1S/C28H36F3N3O.C26H35N3O.2ClH/c29-28(30,31)19-34-16-22-11-14-33(17-23(22)18-34)13-10-20-6-8-21(9-7-20)15-27(35)25-3-1-5-26-24(25)4-2-12-32-26;30-26(24-3-1-5-25-23(24)4-2-12-28-25)15-20-8-6-19(7-9-20)10-13-29-14-11-21-16-27-17-22(21)18-29;;/h1-5,12,20-23H,6-11,13-19H2;1-5,12,19-22,27H,6-11,13-18H2;2*1H/t20?,21?,22-,23-;19?,20?,21-,22+;;/m00../s1.

What are the key properties of 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride?

2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride has a molecular weight of 966.12 g/mol, XLogP of 11.21, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;2-[4-[2-[(3aS,7aR)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;dihydrochloride is sourced from PubChem (CID 158513972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).