About ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene
ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 143037812) has the molecular formula C29H45N3
and a molecular weight of 435.70 g/mol. Its IUPAC name is ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene.
Molecular Properties
| Compound Name | ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene |
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| PubChem CID | 143037812 |
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| Molecular Formula | C29H45N3 |
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| Molecular Weight | 435.70 g/mol |
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| Exact Mass | 435.36 |
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| IUPAC Name | ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene |
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| SMILES | C=CC(CC)CC.CC.CN1CC2C=C(c3cccnc3)CC(C2)C1.Cc1cccnc1 |
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| InChI | InChI=1S/C14H18N2.C7H14.C6H7N.C2H6/c1-16-9-11-5-12(10-16)7-14(6-11)13-3-2-4-15-8-13;1-4-7(5-2)6-3;1-6-3-2-4-7-5-6;1-2/h2-4,6,8,11-12H,5,7,9-10H2,1H3;4,7H,1,5-6H2,2-3H3;2-5H,1H3;1-2H3 |
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| InChIKey | IDPQKIRNBSCKSQ-UHFFFAOYSA-N |
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| XLogP | 7.46 |
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| TPSA | 29.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 435.70 |
| LogP ≤ 5 | 7.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene (CID 143037812) is ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene is C=CC(CC)CC.CC.CN1CC2C=C(c3cccnc3)CC(C2)C1.Cc1cccnc1.
What is the InChIKey of ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is IDPQKIRNBSCKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C7H14.C6H7N.C2H6/c1-16-9-11-5-12(10-16)7-14(6-11)13-3-2-4-15-8-13;1-4-7(5-2)6-3;1-6-3-2-4-7-5-6;1-2/h2-4,6,8,11-12H,5,7,9-10H2,1H3;4,7H,1,5-6H2,2-3H3;2-5H,1H3;1-2H3.
What are the key properties of ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene?
ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 435.70 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethylpent-1-ene;3-methylpyridine;3-methyl-7-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 143037812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).