About 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile (PubChem CID 53302577) has the molecular formula C32H29N5O2
and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile.
Molecular Properties
| Compound Name | 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile |
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| PubChem CID | 53302577 |
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| Molecular Formula | C32H29N5O2 |
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| Molecular Weight | 515.62 g/mol |
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| Exact Mass | 515.23 |
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| IUPAC Name | 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile |
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| SMILES | COc1ccc(Cn2cnc3c(cc(CN4CCC(C#N)(c5ccccn5)CC4)c4ccccc43)c2=O)cc1 |
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| InChI | InChI=1S/C32H29N5O2/c1-39-25-11-9-23(10-12-25)19-37-22-35-30-27-7-3-2-6-26(27)24(18-28(30)31(37)38)20-36-16-13-32(21-33,14-17-36)29-8-4-5-15-34-29/h2-12,15,18,22H,13-14,16-17,19-20H2,1H3 |
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| InChIKey | WAINCGPVQJTEOI-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 84.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.62 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile (CID 53302577) is 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile is COc1ccc(Cn2cnc3c(cc(CN4CCC(C#N)(c5ccccn5)CC4)c4ccccc43)c2=O)cc1.
What is the InChIKey of 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The InChIKey is WAINCGPVQJTEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-39-25-11-9-23(10-12-25)19-37-22-35-30-27-7-3-2-6-26(27)24(18-28(30)31(37)38)20-36-16-13-32(21-33,14-17-36)29-8-4-5-15-34-29/h2-12,15,18,22H,13-14,16-17,19-20H2,1H3.
What are the key properties of 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile has a molecular weight of 515.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-methoxyphenyl)methyl]-4-oxobenzo[h]quinazolin-6-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 53302577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).