7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H23N7O5 — CID 59460762

About 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460762) has the molecular formula C26H23N7O5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59460762
• Molecular Formula: C26H23N7O5
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.18
• IUPAC Name: 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ncnn23)cc1
• InChI: InChI=1S/C26H23N7O5/c1-14(17-4-6-18(7-5-17)15(2)34)30-25(37)21-10-20(32-26-28-13-29-33(21)26)24(36)27-11-16-3-8-22-19(9-16)31-23(35)12-38-22/h3-10,13-14H,11-12H2,1-2H3,(H,27,36)(H,30,37)(H,31,35)/t14-/m0/s1
• InChIKey: NWQDZOOGAOPTIP-AWEZNQCLSA-N
• XLogP: 2.08
• TPSA: 156.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460762) is 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ncnn23)cc1.

What is the InChIKey of 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is NWQDZOOGAOPTIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H23N7O5/c1-14(17-4-6-18(7-5-17)15(2)34)30-25(37)21-10-20(32-26-28-13-29-33(21)26)24(36)27-11-16-3-8-22-19(9-16)31-23(35)12-38-22/h3-10,13-14H,11-12H2,1-2H3,(H,27,36)(H,30,37)(H,31,35)/t14-/m0/s1.

What are the key properties of 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 513.51 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).