tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate

C36H43N5O6 — CID 155889047

About tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate

tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate (PubChem CID 155889047) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
• PubChem CID: 155889047
• Molecular Formula: C36H43N5O6
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.32
• IUPAC Name: tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
• SMILES: COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C5CCN(C(=O)OC(C)(C)C)CC5c5ccccc5)CC4)cnc32)cc1
• InChI: InChI=1S/C36H43N5O6/c1-35(2,3)47-34(44)39-18-14-28(30(22-39)25-8-6-5-7-9-25)32(42)38-20-16-36(45,17-21-38)23-40-24-37-31-29(33(40)43)15-19-41(31)26-10-12-27(46-4)13-11-26/h5-13,15,19,24,28,30,45H,14,16-18,20-23H2,1-4H3
• InChIKey: QKYAFWNZSJXZFS-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 119.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate (CID 155889047) is tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate is COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C5CCN(C(=O)OC(C)(C)C)CC5c5ccccc5)CC4)cnc32)cc1.

What is the InChIKey of tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?

The InChIKey is QKYAFWNZSJXZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O6/c1-35(2,3)47-34(44)39-18-14-28(30(22-39)25-8-6-5-7-9-25)32(42)38-20-16-36(45,17-21-38)23-40-24-37-31-29(33(40)43)15-19-41(31)26-10-12-27(46-4)13-11-26/h5-13,15,19,24,28,30,45H,14,16-18,20-23H2,1-4H3.

What are the key properties of tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?

tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate has a molecular weight of 641.77 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 155889047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).