About 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 157366657) has the molecular formula C34H43ClN4O3
and a molecular weight of 591.20 g/mol. Its IUPAC name is 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.
Molecular Properties
| Compound Name | 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one |
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| PubChem CID | 157366657 |
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| Molecular Formula | C34H43ClN4O3 |
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| Molecular Weight | 591.20 g/mol |
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| Exact Mass | 590.30 |
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| IUPAC Name | 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one |
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| SMILES | CCCCCCCCCCNC1(c2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2)CC1.O=C(O)c1ncccc1Cl |
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| InChI | InChI=1S/C28H39N3O.C6H4ClNO2/c1-3-4-5-6-7-8-9-10-17-30-28(15-16-28)25-19-24(20-29-21-25)22-11-13-26-23(18-22)12-14-27(32)31(26)2;7-4-2-1-3-8-5(4)6(9)10/h11,13,18-21,30H,3-10,12,14-17H2,1-2H3;1-3H,(H,9,10) |
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| InChIKey | BJGNLFSCFXGGOL-UHFFFAOYSA-N |
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| XLogP | 7.81 |
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| TPSA | 95.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.20 |
| LogP ≤ 5 | 7.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 157366657) is 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is CCCCCCCCCCNC1(c2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2)CC1.O=C(O)c1ncccc1Cl.
What is the InChIKey of 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is BJGNLFSCFXGGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O.C6H4ClNO2/c1-3-4-5-6-7-8-9-10-17-30-28(15-16-28)25-19-24(20-29-21-25)22-11-13-26-23(18-22)12-14-27(32)31(26)2;7-4-2-1-3-8-5(4)6(9)10/h11,13,18-21,30H,3-10,12,14-17H2,1-2H3;1-3H,(H,9,10).
What are the key properties of 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 591.20 g/mol, XLogP of 7.81, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropyridine-2-carboxylic acid;6-[5-[1-(decylamino)cyclopropyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 157366657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).