tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate

C36H40N6O7 — CID 162370645

About tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate (PubChem CID 162370645) has the molecular formula C36H40N6O7 and a molecular weight of 668.75 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
• PubChem CID: 162370645
• Molecular Formula: C36H40N6O7
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.30
• IUPAC Name: tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4ccc5c(c4)OC=CO5)c3=O)CC2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C36H40N6O7/c1-35(2,3)49-34(45)40-14-11-26(28(21-40)24-7-5-4-6-8-24)32(43)39-15-12-36(46,13-16-39)22-41-23-37-31-27(33(41)44)20-38-42(31)25-9-10-29-30(19-25)48-18-17-47-29/h4-10,17-20,23,26,28,46H,11-16,21-22H2,1-3H3/t26-,28+/m1/s1
• InChIKey: IKORFJCCWYROPO-IAPPQJPRSA-N
• XLogP: 4.22
• TPSA: 141.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate (CID 162370645) is tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4ccc5c(c4)OC=CO5)c3=O)CC2)[C@H](c2ccccc2)C1.

What is the InChIKey of tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?

The InChIKey is IKORFJCCWYROPO-IAPPQJPRSA-N. The full InChI is InChI=1S/C36H40N6O7/c1-35(2,3)49-34(45)40-14-11-26(28(21-40)24-7-5-4-6-8-24)32(43)39-15-12-36(46,13-16-39)22-41-23-37-31-27(33(41)44)20-38-42(31)25-9-10-29-30(19-25)48-18-17-47-29/h4-10,17-20,23,26,28,46H,11-16,21-22H2,1-3H3/t26-,28+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate?

tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate has a molecular weight of 668.75 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[4-[[1-(1,4-benzodioxin-6-yl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 162370645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).