About tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate
tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate (PubChem CID 146625003) has the molecular formula C31H30ClN7O3
and a molecular weight of 584.08 g/mol. Its IUPAC name is tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate |
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| PubChem CID | 146625003 |
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| Molecular Formula | C31H30ClN7O3 |
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| Molecular Weight | 584.08 g/mol |
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| Exact Mass | 583.21 |
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| IUPAC Name | tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate |
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| SMILES | C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N(CC#N)C(=O)OC(C)(C)C)cc5ccccc45)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C31H30ClN7O3/c1-5-27(40)37-12-14-38(15-13-37)29-23-17-24(32)22(18-25(23)34-19-35-29)28-21-9-7-6-8-20(21)16-26(36-28)39(11-10-33)30(41)42-31(2,3)4/h5-9,16-19H,1,11-15H2,2-4H3 |
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| InChIKey | MAMNFLXACCGXOM-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 115.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.08 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate?
The IUPAC name of tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate (CID 146625003) is tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate?
The canonical SMILES for tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N(CC#N)C(=O)OC(C)(C)C)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate?
The InChIKey is MAMNFLXACCGXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O3/c1-5-27(40)37-12-14-38(15-13-37)29-23-17-24(32)22(18-25(23)34-19-35-29)28-21-9-7-6-8-20(21)16-26(36-28)39(11-10-33)30(41)42-31(2,3)4/h5-9,16-19H,1,11-15H2,2-4H3.
What are the key properties of tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate?
tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate has a molecular weight of 584.08 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-N-(cyanomethyl)carbamate is sourced from PubChem (CID 146625003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).