About 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 166485817) has the molecular formula C23H25N9O3
and a molecular weight of 475.51 g/mol. Its IUPAC name is 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
Molecular Properties
| Compound Name | 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide |
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| PubChem CID | 166485817 |
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| Molecular Formula | C23H25N9O3 |
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| Molecular Weight | 475.51 g/mol |
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| Exact Mass | 475.21 |
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| IUPAC Name | 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide |
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| SMILES | N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(-n3cc(C(=O)NCCCN)nn3)cc12 |
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| InChI | InChI=1S/C23H25N9O3/c24-7-2-8-27-23(35)20-14-32(30-29-20)15-4-5-19-18(11-15)17(6-9-26-19)22(34)28-13-21(33)31-10-1-3-16(31)12-25/h4-6,9,11,14,16H,1-3,7-8,10,13,24H2,(H,27,35)(H,28,34)/t16-/m0/s1 |
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| InChIKey | LXPFDEYKENAXQE-INIZCTEOSA-N |
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| XLogP | 0.14 |
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| TPSA | 171.92 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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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 | 475.51 |
| LogP ≤ 5 | 0.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 166485817) is 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(-n3cc(C(=O)NCCCN)nn3)cc12.
What is the InChIKey of 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is LXPFDEYKENAXQE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N9O3/c24-7-2-8-27-23(35)20-14-32(30-29-20)15-4-5-19-18(11-15)17(6-9-26-19)22(34)28-13-21(33)31-10-1-3-16(31)12-25/h4-6,9,11,14,16H,1-3,7-8,10,13,24H2,(H,27,35)(H,28,34)/t16-/m0/s1.
What are the key properties of 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 166485817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).