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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;dihydrochloride

C101H141Cl2N11O7 — CID 160832179

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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;dihydrochloride (PubChem CID 160832179) has the molecular formula C101H141Cl2N11O7 and a molecular weight of 1692.21 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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;dihydrochloride
• PubChem CID: 160832179
• Molecular Formula: C101H141Cl2N11O7
• Molecular Weight: 1692.21 g/mol
• Exact Mass: 1690.04
• 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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2CCN(CCC3CCC(CC(=O)c4cccc5ncccc45)CC3)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2CCNC[C@H]2C1.Cl.Cl.O=C(CC1CCC(CCN2CC[C@H]3CN(c4ccccc4)C[C@@H]3C2)CC1)c1cccc2ncccc12.O=C(CC1CCC(CCN2CC[C@H]3CNC[C@@H]3C2)CC1)c1cccc2ncccc12
• InChI: InChI=1S/C32H39N3O.C31H43N3O3.C26H35N3O.C12H22N2O2.2ClH/c36-32(30-8-4-10-31-29(30)9-5-17-33-31)20-25-13-11-24(12-14-25)15-18-34-19-16-26-22-35(23-27(26)21-34)28-6-2-1-3-7-28;1-31(2,3)37-30(36)34-20-24-14-17-33(19-25(24)21-34)16-13-22-9-11-23(12-10-22)18-29(35)27-6-4-8-28-26(27)7-5-15-32-28;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;1-12(2,3)16-11(15)14-7-9-4-5-13-6-10(9)8-14;;/h1-10,17,24-27H,11-16,18-23H2;4-8,15,22-25H,9-14,16-21H2,1-3H3;1-5,12,19-22,27H,6-11,13-18H2;9-10,13H,4-8H2,1-3H3;2*1H/t24?,25?,26-,27-;22?,23?,24-,25-;19?,20?,21-,22+;9-,10-;;/m0000../s1
• InChIKey: LCGYEAOBHBZREN-KYYPKNFSSA-N
• XLogP: 19.51
• TPSA: 185.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.21
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;dihydrochloride (CID 160832179) 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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;dihydrochloride is CC(C)(C)OC(=O)N1C[C@@H]2CCN(CCC3CCC(CC(=O)c4cccc5ncccc45)CC3)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2CCNC[C@H]2C1.Cl.Cl.O=C(CC1CCC(CCN2CC[C@H]3CN(c4ccccc4)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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;dihydrochloride?

The InChIKey is LCGYEAOBHBZREN-KYYPKNFSSA-N. The full InChI is InChI=1S/C32H39N3O.C31H43N3O3.C26H35N3O.C12H22N2O2.2ClH/c36-32(30-8-4-10-31-29(30)9-5-17-33-31)20-25-13-11-24(12-14-25)15-18-34-19-16-26-22-35(23-27(26)21-34)28-6-2-1-3-7-28;1-31(2,3)37-30(36)34-20-24-14-17-33(19-25(24)21-34)16-13-22-9-11-23(12-10-22)18-29(35)27-6-4-8-28-26(27)7-5-15-32-28;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;1-12(2,3)16-11(15)14-7-9-4-5-13-6-10(9)8-14;;/h1-10,17,24-27H,11-16,18-23H2;4-8,15,22-25H,9-14,16-21H2,1-3H3;1-5,12,19-22,27H,6-11,13-18H2;9-10,13H,4-8H2,1-3H3;2*1H/t24?,25?,26-,27-;22?,23?,24-,25-;19?,20?,21-,22+;9-,10-;;/m0000../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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;dihydrochloride has a molecular weight of 1692.21 g/mol, XLogP of 19.51, 19 rotatable bonds, 2 hydrogen bond donors, and 16 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-phenyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]cyclohexyl]-1-quinolin-5-ylethanone;tert-butyl (3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl (3aS,7aR)-5-[2-[4-(2-oxo-2-quinolin-5-ylethyl)cyclohexyl]ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 160832179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).