3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate

C31H39N5O6 — CID 167400705

About 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate

3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 167400705) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 167400705
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: COc1ccc(-c2ccnc3cc(C(=O)NC45CCC(C(=O)OCCCN6CCOCC6)(CC4)CC5)nn23)cc1OC
• InChI: InChI=1S/C31H39N5O6/c1-39-25-5-4-22(20-26(25)40-2)24-6-13-32-27-21-23(34-36(24)27)28(37)33-31-10-7-30(8-11-31,9-12-31)29(38)42-17-3-14-35-15-18-41-19-16-35/h4-6,13,20-21H,3,7-12,14-19H2,1-2H3,(H,33,37)
• InChIKey: LPHKELWXNBRZKA-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 167400705) is 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate is COc1ccc(-c2ccnc3cc(C(=O)NC45CCC(C(=O)OCCCN6CCOCC6)(CC4)CC5)nn23)cc1OC.

What is the InChIKey of 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is LPHKELWXNBRZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-39-25-5-4-22(20-26(25)40-2)24-6-13-32-27-21-23(34-36(24)27)28(37)33-31-10-7-30(8-11-31,9-12-31)29(38)42-17-3-14-35-15-18-41-19-16-35/h4-6,13,20-21H,3,7-12,14-19H2,1-2H3,(H,33,37).

What are the key properties of 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?

3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 577.68 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-morpholin-4-ylpropyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 167400705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).