About tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate
tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate (PubChem CID 70132436) has the molecular formula C28H39N5O4
and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate |
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| PubChem CID | 70132436 |
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| Molecular Formula | C28H39N5O4 |
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| Molecular Weight | 509.65 g/mol |
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| Exact Mass | 509.30 |
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| IUPAC Name | tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate |
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| SMILES | COc1ccc(C(CC(=O)OC(C)(C)C)N2CCN(CCCc3cccc(N(C)C4CC4)n3)C2=O)cn1 |
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| InChI | InChI=1S/C28H39N5O4/c1-28(2,3)37-26(34)18-23(20-11-14-25(36-5)29-19-20)33-17-16-32(27(33)35)15-7-9-21-8-6-10-24(30-21)31(4)22-12-13-22/h6,8,10-11,14,19,22-23H,7,9,12-13,15-18H2,1-5H3 |
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| InChIKey | ORLDYGHXHSFTNU-UHFFFAOYSA-N |
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| XLogP | 4.23 |
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| TPSA | 88.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.65 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?
The IUPAC name of tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate (CID 70132436) is tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate is COc1ccc(C(CC(=O)OC(C)(C)C)N2CCN(CCCc3cccc(N(C)C4CC4)n3)C2=O)cn1.
What is the InChIKey of tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?
The InChIKey is ORLDYGHXHSFTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-28(2,3)37-26(34)18-23(20-11-14-25(36-5)29-19-20)33-17-16-32(27(33)35)15-7-9-21-8-6-10-24(30-21)31(4)22-12-13-22/h6,8,10-11,14,19,22-23H,7,9,12-13,15-18H2,1-5H3.
What are the key properties of tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate?
tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate has a molecular weight of 509.65 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[3-[6-[cyclopropyl(methyl)amino]-2-pyridinyl]propyl]-2-oxoimidazolidin-1-yl]-3-(6-methoxy-3-pyridinyl)propanoate is sourced from PubChem (CID 70132436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).