About 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid
3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid (PubChem CID 10282194) has the molecular formula C35H32N6O4
and a molecular weight of 600.68 g/mol. Its IUPAC name is 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid |
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| PubChem CID | 10282194 |
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| Molecular Formula | C35H32N6O4 |
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| Molecular Weight | 600.68 g/mol |
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| Exact Mass | 600.25 |
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| IUPAC Name | 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid |
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| SMILES | C[C@H](NC(=O)c1c(CN2CCN(C(=O)c3nccnc3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
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| InChI | InChI=1S/C35H32N6O4/c1-23(24-10-4-2-5-11-24)38-33(42)29-26-14-8-9-15-28(26)39-30(25-12-6-3-7-13-25)27(29)22-40-18-20-41(21-19-40)34(43)31-32(35(44)45)37-17-16-36-31/h2-17,23H,18-22H2,1H3,(H,38,42)(H,44,45)/t23-/m0/s1 |
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| InChIKey | LIVUXOVFOJQWFA-QHCPKHFHSA-N |
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| XLogP | 4.84 |
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| TPSA | 128.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 600.68 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid (CID 10282194) is 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid is C[C@H](NC(=O)c1c(CN2CCN(C(=O)c3nccnc3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
The InChIKey is LIVUXOVFOJQWFA-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H32N6O4/c1-23(24-10-4-2-5-11-24)38-33(42)29-26-14-8-9-15-28(26)39-30(25-12-6-3-7-13-25)27(29)22-40-18-20-41(21-19-40)34(43)31-32(35(44)45)37-17-16-36-31/h2-17,23H,18-22H2,1H3,(H,38,42)(H,44,45)/t23-/m0/s1.
What are the key properties of 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid has a molecular weight of 600.68 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 10282194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).