ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

C32H39N5O5 — CID 175751961

About ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 175751961) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
• PubChem CID: 175751961
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c2c(nn1-c1ccc(Oc3ccccc3)cc1)C(N1C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C1)CCN2
• InChI: InChI=1S/C32H39N5O5/c1-5-40-30(38)29-28-27(34-37(29)23-11-13-25(14-12-23)41-24-9-7-6-8-10-24)26(15-16-33-28)35-17-21-19-36(20-22(21)18-35)31(39)42-32(2,3)4/h6-14,21-22,26,33H,5,15-20H2,1-4H3/t21-,22+,26?
• InChIKey: NZLVCAYSEFZADX-KMXBQNHCSA-N
• XLogP: 5.50
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The IUPAC name of ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (CID 175751961) is ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The canonical SMILES for ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1c2c(nn1-c1ccc(Oc3ccccc3)cc1)C(N1C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C1)CCN2.

What is the InChIKey of ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The InChIKey is NZLVCAYSEFZADX-KMXBQNHCSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-5-40-30(38)29-28-27(34-37(29)23-11-13-25(14-12-23)41-24-9-7-6-8-10-24)26(15-16-33-28)35-17-21-19-36(20-22(21)18-35)31(39)42-32(2,3)4/h6-14,21-22,26,33H,5,15-20H2,1-4H3/t21-,22+,26?.

What are the key properties of ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 573.69 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 175751961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).