About 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid
3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid (PubChem CID 86345904) has the molecular formula C31H28N6O4
and a molecular weight of 548.60 g/mol. Its IUPAC name is 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid |
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| PubChem CID | 86345904 |
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| Molecular Formula | C31H28N6O4 |
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| Molecular Weight | 548.60 g/mol |
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| Exact Mass | 548.22 |
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| IUPAC Name | 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid |
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| SMILES | O=C(O)CCNC(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cc1 |
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| InChI | InChI=1S/C31H28N6O4/c38-28(39)13-14-32-31(40)23-7-5-22(6-8-23)27-19-33-29(36-15-17-41-18-16-36)30-35-25(20-37(27)30)12-11-24-10-9-21-3-1-2-4-26(21)34-24/h1-12,19-20H,13-18H2,(H,32,40)(H,38,39)/b12-11+ |
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| InChIKey | GRTYGQCWTBNCDH-VAWYXSNFSA-N |
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| XLogP | 4.16 |
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| TPSA | 121.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.60 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid (CID 86345904) is 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cc1.
What is the InChIKey of 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid?
The InChIKey is GRTYGQCWTBNCDH-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H28N6O4/c38-28(39)13-14-32-31(40)23-7-5-22(6-8-23)27-19-33-29(36-15-17-41-18-16-36)30-35-25(20-37(27)30)12-11-24-10-9-21-3-1-2-4-26(21)34-24/h1-12,19-20H,13-18H2,(H,32,40)(H,38,39)/b12-11+.
What are the key properties of 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid?
3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid has a molecular weight of 548.60 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 86345904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).