5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C29H32N6O5 — CID 160823313

About 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 160823313) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 160823313
• Molecular Formula: C29H32N6O5
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.24
• IUPAC Name: 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)n(C)c5c4)nc4ccnn34)(CC1)CC2
• InChI: InChI=1S/C29H32N6O5/c1-3-23(36)29-10-7-28(8-11-29,9-12-29)17-31-26(38)21-15-19(33-24-6-13-32-35(21)24)25(37)30-16-18-4-5-22-20(14-18)34(2)27(39)40-22/h4-6,13-15H,3,7-12,16-17H2,1-2H3,(H,30,37)(H,31,38)
• InChIKey: CIMVNDNIXWGTQU-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 160823313) is 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)n(C)c5c4)nc4ccnn34)(CC1)CC2.

What is the InChIKey of 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is CIMVNDNIXWGTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-3-23(36)29-10-7-28(8-11-29,9-12-29)17-31-26(38)21-15-19(33-24-6-13-32-35(21)24)25(37)30-16-18-4-5-22-20(14-18)34(2)27(39)40-22/h4-6,13-15H,3,7-12,16-17H2,1-2H3,(H,30,37)(H,31,38).

What are the key properties of 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 544.61 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(4-propanoyl-1-bicyclo[2.2.2]octanyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 160823313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).