About N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide (PubChem CID 146456098) has the molecular formula C30H34N6O2
and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide.
Molecular Properties
| Compound Name | N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide |
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| PubChem CID | 146456098 |
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| Molecular Formula | C30H34N6O2 |
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| Molecular Weight | 510.64 g/mol |
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| Exact Mass | 510.27 |
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| IUPAC Name | N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide |
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| SMILES | [H]/N=c1\n(C)ccn1CCCc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccnc(OC)c2)c1 |
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| InChI | InChI=1S/C30H34N6O2/c1-20-8-10-32-26(15-20)28(22-6-7-22)34-29(37)25-17-21(5-4-12-36-14-13-35(2)30(36)31)16-24(18-25)23-9-11-33-27(19-23)38-3/h8-11,13-19,22,28,31H,4-7,12H2,1-3H3,(H,34,37)/b31-30+ |
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| InChIKey | BUKCGIUAYDXGGS-NVQSTNCTSA-N |
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| XLogP | 4.59 |
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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 | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.64 |
| LogP ≤ 5 | 4.59 |
| 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-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide?
The IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide (CID 146456098) is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide.
What is the SMILES notation for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide?
The canonical SMILES for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide is [H]/N=c1\n(C)ccn1CCCc1cc(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-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide?
The InChIKey is BUKCGIUAYDXGGS-NVQSTNCTSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-20-8-10-32-26(15-20)28(22-6-7-22)34-29(37)25-17-21(5-4-12-36-14-13-35(2)30(36)31)16-24(18-25)23-9-11-33-27(19-23)38-3/h8-11,13-19,22,28,31H,4-7,12H2,1-3H3,(H,34,37)/b31-30+.
What are the key properties of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide?
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide has a molecular weight of 510.64 g/mol, XLogP of 4.59, 10 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-[3-(2-imino-3-methylimidazol-1-yl)propyl]-5-(2-methoxy-4-pyridinyl)benzamide is sourced from PubChem (CID 146456098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).