N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline

C42H54N8O — CID 155265995

About N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline

N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline (PubChem CID 155265995) has the molecular formula C42H54N8O and a molecular weight of 686.95 g/mol. Its IUPAC name is N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline.

Molecular Properties

• Compound Name: N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline
• PubChem CID: 155265995
• Molecular Formula: C42H54N8O
• Molecular Weight: 686.95 g/mol
• Exact Mass: 686.44
• IUPAC Name: N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline
• SMILES: CN(c1cccc(C2C[C@@H]2NCC2(CN3Cc4cn(C)nc4C3)CC2)c1)C1CCC(c2nc(C3(CNC4CC4c4ccccc4)CC3)no2)CC1
• InChI: InChI=1S/C42H54N8O/c1-48-22-31-23-50(24-38(31)46-48)27-41(15-16-41)25-43-37-21-35(37)30-9-6-10-33(19-30)49(2)32-13-11-29(12-14-32)39-45-40(47-51-39)42(17-18-42)26-44-36-20-34(36)28-7-4-3-5-8-28/h3-10,19,22,29,32,34-37,43-44H,11-18,20-21,23-27H2,1-2H3/t29?,32?,34?,35?,36?,37-/m0/s1
• InChIKey: BDGYPWAJPGLTRT-MHQUKCPZSA-N
• XLogP: 6.38
• TPSA: 87.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.95
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline?

The IUPAC name of N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline (CID 155265995) is N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline.

What is the SMILES notation for N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline?

The canonical SMILES for N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline is CN(c1cccc(C2C[C@@H]2NCC2(CN3Cc4cn(C)nc4C3)CC2)c1)C1CCC(c2nc(C3(CNC4CC4c4ccccc4)CC3)no2)CC1.

What is the InChIKey of N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline?

The InChIKey is BDGYPWAJPGLTRT-MHQUKCPZSA-N. The full InChI is InChI=1S/C42H54N8O/c1-48-22-31-23-50(24-38(31)46-48)27-41(15-16-41)25-43-37-21-35(37)30-9-6-10-33(19-30)49(2)32-13-11-29(12-14-32)39-45-40(47-51-39)42(17-18-42)26-44-36-20-34(36)28-7-4-3-5-8-28/h3-10,19,22,29,32,34-37,43-44H,11-18,20-21,23-27H2,1-2H3/t29?,32?,34?,35?,36?,37-/m0/s1.

What are the key properties of N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline?

N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline has a molecular weight of 686.95 g/mol, XLogP of 6.38, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[(2S)-2-[[1-[(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methyl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[(2-phenylcyclopropyl)amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline is sourced from PubChem (CID 155265995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).