tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C43H59FN8O5 — CID 176924808

About tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 176924808) has the molecular formula C43H59FN8O5 and a molecular weight of 786.99 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 176924808
• Molecular Formula: C43H59FN8O5
• Molecular Weight: 786.99 g/mol
• Exact Mass: 786.46
• IUPAC Name: tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CN(CCCN2CC4CN(C(=O)OC(C)(C)C)CC4C2)CC3)CC1)C(C)C
• InChI: InChI=1S/C43H59FN8O5/c1-7-52(29(2)3)41(53)34-21-32(44)9-10-37(34)56-39-22-45-28-47-40(39)50-19-12-33(13-20-50)55-38-11-15-46-36-14-18-48(27-35(36)38)16-8-17-49-23-30-25-51(26-31(30)24-49)42(54)57-43(4,5)6/h9-11,15,21-22,28-31,33H,7-8,12-14,16-20,23-27H2,1-6H3
• InChIKey: HNNULGCQMZMTDH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 116.70 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.99
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The IUPAC name of tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 176924808) is tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CN(CCCN2CC4CN(C(=O)OC(C)(C)C)CC4C2)CC3)CC1)C(C)C.

What is the InChIKey of tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is HNNULGCQMZMTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59FN8O5/c1-7-52(29(2)3)41(53)34-21-32(44)9-10-37(34)56-39-22-45-28-47-40(39)50-19-12-33(13-20-50)55-38-11-15-46-36-14-18-48(27-35(36)38)16-8-17-49-23-30-25-51(26-31(30)24-49)42(54)57-43(4,5)6/h9-11,15,21-22,28-31,33H,7-8,12-14,16-20,23-27H2,1-6H3.

What are the key properties of tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 786.99 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 176924808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).