About N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide (PubChem CID 10116199) has the molecular formula C21H26ClN9O2
and a molecular weight of 471.95 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide |
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| PubChem CID | 10116199 |
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| Molecular Formula | C21H26ClN9O2 |
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| Molecular Weight | 471.95 g/mol |
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| Exact Mass | 471.19 |
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| IUPAC Name | N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide |
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| SMILES | O=C(Cn1ccnc(NCCCNCC2CC2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1 |
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| InChI | InChI=1S/C21H26ClN9O2/c22-17-4-5-18(31-14-27-28-29-31)16(10-17)12-26-19(32)13-30-9-8-25-20(21(30)33)24-7-1-6-23-11-15-2-3-15/h4-5,8-10,14-15,23H,1-3,6-7,11-13H2,(H,24,25)(H,26,32) |
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| InChIKey | VOUDRASPMOCLTA-UHFFFAOYSA-N |
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| XLogP | 0.99 |
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| TPSA | 131.65 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 471.95 |
| LogP ≤ 5 | 0.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide (CID 10116199) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide is O=C(Cn1ccnc(NCCCNCC2CC2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide?
The InChIKey is VOUDRASPMOCLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN9O2/c22-17-4-5-18(31-14-27-28-29-31)16(10-17)12-26-19(32)13-30-9-8-25-20(21(30)33)24-7-1-6-23-11-15-2-3-15/h4-5,8-10,14-15,23H,1-3,6-7,11-13H2,(H,24,25)(H,26,32).
What are the key properties of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide?
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide has a molecular weight of 471.95 g/mol, XLogP of 0.99, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 10116199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).