About N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 67414050) has the molecular formula C26H34N4O5S
and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide |
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| PubChem CID | 67414050 |
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| Molecular Formula | C26H34N4O5S |
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| Molecular Weight | 514.65 g/mol |
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| Exact Mass | 514.22 |
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| IUPAC Name | N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide |
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| SMILES | COc1ccc(-c2cc(C(C)(C)C)c(OC)c3cc(N4CC[C@H](CNS(C)(=O)=O)C4)cnc23)c(=O)[nH]1 |
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| InChI | InChI=1S/C26H34N4O5S/c1-26(2,3)21-12-19(18-7-8-22(34-4)29-25(18)31)23-20(24(21)35-5)11-17(14-27-23)30-10-9-16(15-30)13-28-36(6,32)33/h7-8,11-12,14,16,28H,9-10,13,15H2,1-6H3,(H,29,31)/t16-/m1/s1 |
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| InChIKey | HKFRVBQCLKAHLY-MRXNPFEDSA-N |
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| XLogP | 3.28 |
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| TPSA | 113.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.65 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide (CID 67414050) is N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide is COc1ccc(-c2cc(C(C)(C)C)c(OC)c3cc(N4CC[C@H](CNS(C)(=O)=O)C4)cnc23)c(=O)[nH]1.
What is the InChIKey of N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The InChIKey is HKFRVBQCLKAHLY-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-26(2,3)21-12-19(18-7-8-22(34-4)29-25(18)31)23-20(24(21)35-5)11-17(14-27-23)30-10-9-16(15-30)13-28-36(6,32)33/h7-8,11-12,14,16,28H,9-10,13,15H2,1-6H3,(H,29,31)/t16-/m1/s1.
What are the key properties of N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 514.65 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 67414050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).