About tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen
tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen (PubChem CID 160658679) has the molecular formula C27H39ClN4O3
and a molecular weight of 503.09 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen.
Molecular Properties
| Compound Name | tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen |
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| PubChem CID | 160658679 |
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| Molecular Formula | C27H39ClN4O3 |
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| Molecular Weight | 503.09 g/mol |
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| Exact Mass | 502.27 |
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| IUPAC Name | tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen |
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| SMILES | CC(C)(C)OC(=O)NC1CCN(c2ccc(NC(=O)C3CCC(c4ccc(Cl)cc4)CC3)cn2)C1.[H][H].[H][H] |
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| InChI | InChI=1S/C27H35ClN4O3.2H2/c1-27(2,3)35-26(34)31-23-14-15-32(17-23)24-13-12-22(16-29-24)30-25(33)20-6-4-18(5-7-20)19-8-10-21(28)11-9-19;;/h8-13,16,18,20,23H,4-7,14-15,17H2,1-3H3,(H,30,33)(H,31,34);2*1H |
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| InChIKey | RLJPEBWBWBDTTJ-UHFFFAOYSA-N |
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| XLogP | 6.24 |
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| TPSA | 83.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.09 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen (CID 160658679) is tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen is CC(C)(C)OC(=O)NC1CCN(c2ccc(NC(=O)C3CCC(c4ccc(Cl)cc4)CC3)cn2)C1.[H][H].[H][H].
What is the InChIKey of tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen?
The InChIKey is RLJPEBWBWBDTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3.2H2/c1-27(2,3)35-26(34)31-23-14-15-32(17-23)24-13-12-22(16-29-24)30-25(33)20-6-4-18(5-7-20)19-8-10-21(28)11-9-19;;/h8-13,16,18,20,23H,4-7,14-15,17H2,1-3H3,(H,30,33)(H,31,34);2*1H.
What are the key properties of tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen?
tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen has a molecular weight of 503.09 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[[4-(4-chlorophenyl)cyclohexanecarbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 160658679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).