7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H30N6O4 — CID 143588185

About 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143588185) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 143588185
• Molecular Formula: C26H30N6O4
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.23
• IUPAC Name: 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: O=C1COC2=C(C=C(CNC(=O)c3cc(C(=O)NCC45CCC(CC4)CC5)n4nccc4n3)CC2)N1
• InChI: InChI=1S/C26H30N6O4/c33-23-14-36-21-2-1-17(11-18(21)31-23)13-27-24(34)19-12-20(32-22(30-19)6-10-29-32)25(35)28-15-26-7-3-16(4-8-26)5-9-26/h6,10-12,16H,1-5,7-9,13-15H2,(H,27,34)(H,28,35)(H,31,33)
• InChIKey: PXISGCYKDLOCGC-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143588185) is 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COC2=C(C=C(CNC(=O)c3cc(C(=O)NCC45CCC(CC4)CC5)n4nccc4n3)CC2)N1.

What is the InChIKey of 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is PXISGCYKDLOCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c33-23-14-36-21-2-1-17(11-18(21)31-23)13-27-24(34)19-12-20(32-22(30-19)6-10-29-32)25(35)28-15-26-7-3-16(4-8-26)5-9-26/h6,10-12,16H,1-5,7-9,13-15H2,(H,27,34)(H,28,35)(H,31,33).

What are the key properties of 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 490.56 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143588185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).