About N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide (PubChem CID 146457312) has the molecular formula C28H30N6O2
and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide.
Molecular Properties
| Compound Name | N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide |
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| PubChem CID | 146457312 |
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| Molecular Formula | C28H30N6O2 |
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| Molecular Weight | 482.59 g/mol |
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| Exact Mass | 482.24 |
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| IUPAC Name | N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide |
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| SMILES | [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccnc(OC)c2)c1 |
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| InChI | InChI=1S/C28H30N6O2/c1-18-6-8-30-24(12-18)26(20-4-5-20)32-27(35)23-14-19(17-34-11-10-33(2)28(34)29)13-22(15-23)21-7-9-31-25(16-21)36-3/h6-16,20,26,29H,4-5,17H2,1-3H3,(H,32,35)/b29-28+ |
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| InChIKey | JZYBZUBBUVTZNM-ZQHSETAFSA-N |
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| XLogP | 4.01 |
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| TPSA | 97.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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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 | 482.59 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide?
The IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide (CID 146457312) is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide.
What is the SMILES notation for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide?
The canonical SMILES for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccnc(OC)c2)c1.
What is the InChIKey of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide?
The InChIKey is JZYBZUBBUVTZNM-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-18-6-8-30-24(12-18)26(20-4-5-20)32-27(35)23-14-19(17-34-11-10-33(2)28(34)29)13-22(15-23)21-7-9-31-25(16-21)36-3/h6-16,20,26,29H,4-5,17H2,1-3H3,(H,32,35)/b29-28+.
What are the key properties of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide?
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide has a molecular weight of 482.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-4-pyridinyl)benzamide is sourced from PubChem (CID 146457312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).