About N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide (PubChem CID 164619696) has the molecular formula C28H30ClN5O3
and a molecular weight of 520.03 g/mol. Its IUPAC name is N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide |
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| PubChem CID | 164619696 |
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| Molecular Formula | C28H30ClN5O3 |
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| Molecular Weight | 520.03 g/mol |
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| Exact Mass | 519.20 |
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| IUPAC Name | N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide |
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| SMILES | O=C(Nc1cncc(OCC2CCN(Cc3ccccc3Cl)CC2)c1)c1ccnc(NC(=O)C2CC2)c1 |
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| InChI | InChI=1S/C28H30ClN5O3/c29-25-4-2-1-3-22(25)17-34-11-8-19(9-12-34)18-37-24-14-23(15-30-16-24)32-28(36)21-7-10-31-26(13-21)33-27(35)20-5-6-20/h1-4,7,10,13-16,19-20H,5-6,8-9,11-12,17-18H2,(H,32,36)(H,31,33,35) |
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| InChIKey | UEHKJGRQXQMNEA-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 96.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.03 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The IUPAC name of N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide (CID 164619696) is N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide is O=C(Nc1cncc(OCC2CCN(Cc3ccccc3Cl)CC2)c1)c1ccnc(NC(=O)C2CC2)c1.
What is the InChIKey of N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The InChIKey is UEHKJGRQXQMNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c29-25-4-2-1-3-22(25)17-34-11-8-19(9-12-34)18-37-24-14-23(15-30-16-24)32-28(36)21-7-10-31-26(13-21)33-27(35)20-5-6-20/h1-4,7,10,13-16,19-20H,5-6,8-9,11-12,17-18H2,(H,32,36)(H,31,33,35).
What are the key properties of N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide has a molecular weight of 520.03 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide is sourced from PubChem (CID 164619696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).