About N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 166488498) has the molecular formula C38H43N7O5
and a molecular weight of 677.81 g/mol. Its IUPAC name is N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide.
Molecular Properties
| Compound Name | N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide |
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| PubChem CID | 166488498 |
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| Molecular Formula | C38H43N7O5 |
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| Molecular Weight | 677.81 g/mol |
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| Exact Mass | 677.33 |
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| IUPAC Name | N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide |
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| SMILES | C=CC(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4cc(NC(=O)CCN5CCN(C)CC5)ccc4c3=O)CC2)cc1 |
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| InChI | InChI=1S/C38H43N7O5/c1-3-34(46)41-32-7-5-4-6-30(32)27-8-10-28(11-9-27)36(48)44-18-15-38(50,16-19-44)25-45-26-39-33-24-29(12-13-31(33)37(45)49)40-35(47)14-17-43-22-20-42(2)21-23-43/h3-13,24,26,50H,1,14-23,25H2,2H3,(H,40,47)(H,41,46) |
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| InChIKey | RVZNWZQQEATQRS-UHFFFAOYSA-N |
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| XLogP | 3.43 |
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| TPSA | 140.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 677.81 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide (CID 166488498) is N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide is C=CC(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4cc(NC(=O)CCN5CCN(C)CC5)ccc4c3=O)CC2)cc1.
What is the InChIKey of N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is RVZNWZQQEATQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N7O5/c1-3-34(46)41-32-7-5-4-6-30(32)27-8-10-28(11-9-27)36(48)44-18-15-38(50,16-19-44)25-45-26-39-33-24-29(12-13-31(33)37(45)49)40-35(47)14-17-43-22-20-42(2)21-23-43/h3-13,24,26,50H,1,14-23,25H2,2H3,(H,40,47)(H,41,46).
What are the key properties of N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 677.81 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-hydroxy-1-[4-[2-(prop-2-enoylamino)phenyl]benzoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 166488498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).