About tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate
tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate (PubChem CID 162674550) has the molecular formula C31H35N5O3
and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate |
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| PubChem CID | 162674550 |
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| Molecular Formula | C31H35N5O3 |
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| Molecular Weight | 525.65 g/mol |
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| Exact Mass | 525.27 |
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| IUPAC Name | tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate |
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| SMILES | Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)ccc3ncc21 |
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| InChI | InChI=1S/C31H35N5O3/c1-30(2,3)39-29(38)35-15-13-20(14-16-35)21-7-12-25-24(17-21)27-26(18-33-25)34(6)28(37)36(27)23-10-8-22(9-11-23)31(4,5)19-32/h7-12,17-18,20H,13-16H2,1-6H3 |
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| InChIKey | CTCRKYZDUFDKMT-UHFFFAOYSA-N |
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| XLogP | 5.79 |
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| TPSA | 93.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.65 |
| LogP ≤ 5 | 5.79 |
| 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 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate (CID 162674550) is tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate is Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)ccc3ncc21.
What is the InChIKey of tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate?
The InChIKey is CTCRKYZDUFDKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-30(2,3)39-29(38)35-15-13-20(14-16-35)21-7-12-25-24(17-21)27-26(18-33-25)34(6)28(37)36(27)23-10-8-22(9-11-23)31(4,5)19-32/h7-12,17-18,20H,13-16H2,1-6H3.
What are the key properties of tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162674550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).