About 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one
6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (PubChem CID 51001260) has the molecular formula C31H30N4O3
and a molecular weight of 506.61 g/mol. Its IUPAC name is 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.
Molecular Properties
| Compound Name | 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one |
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| PubChem CID | 51001260 |
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| Molecular Formula | C31H30N4O3 |
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| Molecular Weight | 506.61 g/mol |
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| Exact Mass | 506.23 |
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| IUPAC Name | 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one |
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| SMILES | CN(C)c1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)cc1 |
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| InChI | InChI=1S/C31H30N4O3/c1-34(2)23-10-8-21(9-11-23)27-12-7-20(17-32-27)15-22-16-26-30(25-6-4-3-5-24(22)25)33-19-35(31(26)37)28-13-14-38-18-29(28)36/h3-12,16-17,19,28-29,36H,13-15,18H2,1-2H3/t28-,29-/m0/s1 |
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| InChIKey | VTSZIHZNXWOMOI-VMPREFPWSA-N |
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| XLogP | 4.59 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.61 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 1 |
| 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 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one (CID 51001260) is 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is CN(C)c1ccc(-c2ccc(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)cn2)cc1.
What is the InChIKey of 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
The InChIKey is VTSZIHZNXWOMOI-VMPREFPWSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-34(2)23-10-8-21(9-11-23)27-12-7-20(17-32-27)15-22-16-26-30(25-6-4-3-5-24(22)25)33-19-35(31(26)37)28-13-14-38-18-29(28)36/h3-12,16-17,19,28-29,36H,13-15,18H2,1-2H3/t28-,29-/m0/s1.
What are the key properties of 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one?
6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one has a molecular weight of 506.61 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[4-(dimethylamino)phenyl]-3-pyridinyl]methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 51001260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).