tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C31H36N6O5 — CID 137169356

About tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 137169356) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• PubChem CID: 137169356
• Molecular Formula: C31H36N6O5
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.27
• IUPAC Name: tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1CC[C@@](CC#N)(n2nc(Nc3ccc4c(c3)CN(C3CCCC3)C4=O)c3c(=O)[nH]ccc32)CO1
• InChI: InChI=1S/C31H36N6O5/c1-30(2,3)42-29(40)24-10-12-31(13-14-32,18-41-24)37-23-11-15-33-27(38)25(23)26(35-37)34-20-8-9-22-19(16-20)17-36(28(22)39)21-6-4-5-7-21/h8-9,11,15-16,21,24H,4-7,10,12-13,17-18H2,1-3H3,(H,33,38)(H,34,35)/t24-,31-/m0/s1
• InChIKey: DRLOGZHQVDXOPP-DLLPINGYSA-N
• XLogP: 4.50
• TPSA: 142.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 137169356) is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@@](CC#N)(n2nc(Nc3ccc4c(c3)CN(C3CCCC3)C4=O)c3c(=O)[nH]ccc32)CO1.

What is the InChIKey of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The InChIKey is DRLOGZHQVDXOPP-DLLPINGYSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-30(2,3)42-29(40)24-10-12-31(13-14-32,18-41-24)37-23-11-15-33-27(38)25(23)26(35-37)34-20-8-9-22-19(16-20)17-36(28(22)39)21-6-4-5-7-21/h8-9,11,15-16,21,24H,4-7,10,12-13,17-18H2,1-3H3,(H,33,38)(H,34,35)/t24-,31-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 572.67 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 137169356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).