About 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile
8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile (PubChem CID 18680109) has the molecular formula C30H32N2O
and a molecular weight of 436.60 g/mol. Its IUPAC name is 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile.
Molecular Properties
| Compound Name | 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile |
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| PubChem CID | 18680109 |
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| Molecular Formula | C30H32N2O |
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| Molecular Weight | 436.60 g/mol |
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| Exact Mass | 436.25 |
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| IUPAC Name | 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile |
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| SMILES | CC(C)CC(O)c1cc(/C=C/c2ccc3c(c2)C(C(C)C)=NCC3)cc2ccc(C#N)cc12 |
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| InChI | InChI=1S/C30H32N2O/c1-19(2)13-29(33)28-16-22(14-25-10-8-23(18-31)17-26(25)28)6-5-21-7-9-24-11-12-32-30(20(3)4)27(24)15-21/h5-10,14-17,19-20,29,33H,11-13H2,1-4H3/b6-5+ |
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| InChIKey | ZKCSHWQMNJWQHN-AATRIKPKSA-N |
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| XLogP | 6.96 |
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| TPSA | 56.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 436.60 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile?
The IUPAC name of 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile (CID 18680109) is 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile?
The canonical SMILES for 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile is CC(C)CC(O)c1cc(/C=C/c2ccc3c(c2)C(C(C)C)=NCC3)cc2ccc(C#N)cc12.
What is the InChIKey of 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile?
The InChIKey is ZKCSHWQMNJWQHN-AATRIKPKSA-N. The full InChI is InChI=1S/C30H32N2O/c1-19(2)13-29(33)28-16-22(14-25-10-8-23(18-31)17-26(25)28)6-5-21-7-9-24-11-12-32-30(20(3)4)27(24)15-21/h5-10,14-17,19-20,29,33H,11-13H2,1-4H3/b6-5+.
What are the key properties of 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile?
8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile has a molecular weight of 436.60 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 18680109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).