2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol

C45H56N6O4 — CID 159249029

About 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol

2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol (PubChem CID 159249029) has the molecular formula C45H56N6O4 and a molecular weight of 744.98 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol
• PubChem CID: 159249029
• Molecular Formula: C45H56N6O4
• Molecular Weight: 744.98 g/mol
• Exact Mass: 744.44
• IUPAC Name: 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol
• SMILES: Cc1ccc(OC2C[C@@H]3CN(CC(O)c4cn[nH]c4)C[C@@H]3C2)cc1.Cc1ccc(OC2C[C@@H]3CN(CC(O)c4cnn(Cc5ccccc5)c4)C[C@@H]3C2)cc1
• InChI: InChI=1S/C26H31N3O2.C19H25N3O2/c1-19-7-9-24(10-8-19)31-25-11-21-15-28(16-22(21)12-25)18-26(30)23-13-27-29(17-23)14-20-5-3-2-4-6-20;1-13-2-4-17(5-3-13)24-18-6-14-10-22(11-15(14)7-18)12-19(23)16-8-20-21-9-16/h2-10,13,17,21-22,25-26,30H,11-12,14-16,18H2,1H3;2-5,8-9,14-15,18-19,23H,6-7,10-12H2,1H3,(H,20,21)/t21-,22+,25?,26?;14-,15+,18?,19?
• InChIKey: KVAZJIZHQFXCDI-VABKWXNLSA-N
• XLogP: 6.60
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.98
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol?

The IUPAC name of 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol (CID 159249029) is 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol.

What is the SMILES notation for 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol?

The canonical SMILES for 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol is Cc1ccc(OC2C[C@@H]3CN(CC(O)c4cn[nH]c4)C[C@@H]3C2)cc1.Cc1ccc(OC2C[C@@H]3CN(CC(O)c4cnn(Cc5ccccc5)c4)C[C@@H]3C2)cc1.

What is the InChIKey of 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol?

The InChIKey is KVAZJIZHQFXCDI-VABKWXNLSA-N. The full InChI is InChI=1S/C26H31N3O2.C19H25N3O2/c1-19-7-9-24(10-8-19)31-25-11-21-15-28(16-22(21)12-25)18-26(30)23-13-27-29(17-23)14-20-5-3-2-4-6-20;1-13-2-4-17(5-3-13)24-18-6-14-10-22(11-15(14)7-18)12-19(23)16-8-20-21-9-16/h2-10,13,17,21-22,25-26,30H,11-12,14-16,18H2,1H3;2-5,8-9,14-15,18-19,23H,6-7,10-12H2,1H3,(H,20,21)/t21-,22+,25?,26?;14-,15+,18?,19?.

What are the key properties of 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol?

2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol has a molecular weight of 744.98 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol is sourced from PubChem (CID 159249029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).