tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C43H56ClN7O3 — CID 163378430

About tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 163378430) has the molecular formula C43H56ClN7O3 and a molecular weight of 754.42 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 163378430
• Molecular Formula: C43H56ClN7O3
• Molecular Weight: 754.42 g/mol
• Exact Mass: 753.41
• IUPAC Name: tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2CCC(N3CC4CN(c5nccc(COc6ccc(C(C)(C)c7cc(Cl)cc(C#N)c7)cc6)n5)CC4C3)CC2)CC1
• InChI: InChI=1S/C43H56ClN7O3/c1-42(2,3)54-41(52)49-18-11-30(12-19-49)24-48-16-13-38(14-17-48)50-25-32-27-51(28-33(32)26-50)40-46-15-10-37(47-40)29-53-39-8-6-34(7-9-39)43(4,5)35-20-31(23-45)21-36(44)22-35/h6-10,15,20-22,30,32-33,38H,11-14,16-19,24-29H2,1-5H3
• InChIKey: BRJXBUDIEITORT-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.42
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 163378430) is tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCC(N3CC4CN(c5nccc(COc6ccc(C(C)(C)c7cc(Cl)cc(C#N)c7)cc6)n5)CC4C3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is BRJXBUDIEITORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56ClN7O3/c1-42(2,3)54-41(52)49-18-11-30(12-19-49)24-48-16-13-38(14-17-48)50-25-32-27-51(28-33(32)26-50)40-46-15-10-37(47-40)29-53-39-8-6-34(7-9-39)43(4,5)35-20-31(23-45)21-36(44)22-35/h6-10,15,20-22,30,32-33,38H,11-14,16-19,24-29H2,1-5H3.

What are the key properties of tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 754.42 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 163378430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).