About 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid
4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid (PubChem CID 69449212) has the molecular formula C36H33N5O4
and a molecular weight of 599.69 g/mol. Its IUPAC name is 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid |
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| PubChem CID | 69449212 |
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| Molecular Formula | C36H33N5O4 |
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| Molecular Weight | 599.69 g/mol |
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| Exact Mass | 599.25 |
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| IUPAC Name | 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid |
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| SMILES | C[C@H](NC(=O)c1c(CN2CCN(C(=O)c3ccncc3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
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| InChI | InChI=1S/C36H33N5O4/c1-24(25-10-4-2-5-11-25)38-34(42)32-28-14-8-9-15-31(28)39-33(26-12-6-3-7-13-26)30(32)23-40-18-20-41(21-19-40)35(43)27-16-17-37-22-29(27)36(44)45/h2-17,22,24H,18-21,23H2,1H3,(H,38,42)(H,44,45)/t24-/m0/s1 |
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| InChIKey | MHBQAHBRVVLNEN-DEOSSOPVSA-N |
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| XLogP | 5.44 |
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| TPSA | 115.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.69 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid (CID 69449212) is 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid is C[C@H](NC(=O)c1c(CN2CCN(C(=O)c3ccncc3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is MHBQAHBRVVLNEN-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H33N5O4/c1-24(25-10-4-2-5-11-25)38-34(42)32-28-14-8-9-15-31(28)39-33(26-12-6-3-7-13-26)30(32)23-40-18-20-41(21-19-40)35(43)27-16-17-37-22-29(27)36(44)45/h2-17,22,24H,18-21,23H2,1H3,(H,38,42)(H,44,45)/t24-/m0/s1.
What are the key properties of 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid?
4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 599.69 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazine-1-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 69449212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).