tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C23H31N7O6 — CID 137025632

About tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025632) has the molecular formula C23H31N7O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137025632
• Molecular Formula: C23H31N7O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.23
• IUPAC Name: tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NNC(=O)CN4CCCC4=O)cnn23)CC1
• InChI: InChI=1S/C23H31N7O6/c1-23(2,3)36-22(35)28-9-6-14(7-10-28)16-11-17(31)25-20-15(12-24-30(16)20)21(34)27-26-18(32)13-29-8-4-5-19(29)33/h11-12,14H,4-10,13H2,1-3H3,(H,25,31)(H,26,32)(H,27,34)
• InChIKey: JXXNCOANKQHZOL-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 158.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025632) is tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NNC(=O)CN4CCCC4=O)cnn23)CC1.

What is the InChIKey of tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is JXXNCOANKQHZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O6/c1-23(2,3)36-22(35)28-9-6-14(7-10-28)16-11-17(31)25-20-15(12-24-30(16)20)21(34)27-26-18(32)13-29-8-4-5-19(29)33/h11-12,14H,4-10,13H2,1-3H3,(H,25,31)(H,26,32)(H,27,34).

What are the key properties of tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 501.54 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-oxo-3-[[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).