About (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (PubChem CID 23791087) has the molecular formula C30H34N6O3
and a molecular weight of 526.64 g/mol. Its IUPAC name is (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.
Molecular Properties
| Compound Name | (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide |
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| PubChem CID | 23791087 |
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| Molecular Formula | C30H34N6O3 |
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| Molecular Weight | 526.64 g/mol |
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| Exact Mass | 526.27 |
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| IUPAC Name | (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide |
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| SMILES | COc1cccc(CN(Cc2ccc(C#N)cc2)C2CCN(C(=O)c3cccnc3)[C@@H](C(=O)NCCN)C2)c1 |
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| InChI | InChI=1S/C30H34N6O3/c1-39-27-6-2-4-24(16-27)21-35(20-23-9-7-22(18-32)8-10-23)26-11-15-36(28(17-26)29(37)34-14-12-31)30(38)25-5-3-13-33-19-25/h2-10,13,16,19,26,28H,11-12,14-15,17,20-21,31H2,1H3,(H,34,37)/t26?,28-/m1/s1 |
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| InChIKey | ZARIKZBYIBDMMF-SVNIRARHSA-N |
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| XLogP | 2.71 |
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| TPSA | 124.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 526.64 |
| LogP ≤ 5 | 2.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (CID 23791087) is (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is COc1cccc(CN(Cc2ccc(C#N)cc2)C2CCN(C(=O)c3cccnc3)[C@@H](C(=O)NCCN)C2)c1.
What is the InChIKey of (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
The InChIKey is ZARIKZBYIBDMMF-SVNIRARHSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-39-27-6-2-4-24(16-27)21-35(20-23-9-7-22(18-32)8-10-23)26-11-15-36(28(17-26)29(37)34-14-12-31)30(38)25-5-3-13-33-19-25/h2-10,13,16,19,26,28H,11-12,14-15,17,20-21,31H2,1H3,(H,34,37)/t26?,28-/m1/s1.
What are the key properties of (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 23791087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).