About N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane
N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane (PubChem CID 158640991) has the molecular formula C40H37N7O3
and a molecular weight of 663.78 g/mol. Its IUPAC name is N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane.
Molecular Properties
| Compound Name | N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane |
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| PubChem CID | 158640991 |
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| Molecular Formula | C40H37N7O3 |
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| Molecular Weight | 663.78 g/mol |
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| Exact Mass | 663.30 |
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| IUPAC Name | N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane |
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| SMILES | C.O=C(COc1ccccc1-c1nc(N(CC(=O)NCc2ccccc2)c2ccc3[nH]ncc3c2)c2ccccc2n1)NCc1ccccc1 |
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| InChI | InChI=1S/C39H33N7O3.CH4/c47-36(40-22-27-11-3-1-4-12-27)25-46(30-19-20-33-29(21-30)24-42-45-33)39-31-15-7-9-17-34(31)43-38(44-39)32-16-8-10-18-35(32)49-26-37(48)41-23-28-13-5-2-6-14-28;/h1-21,24H,22-23,25-26H2,(H,40,47)(H,41,48)(H,42,45);1H4 |
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| InChIKey | IAJNUVWCYWXDHM-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 125.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.78 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane?
The IUPAC name of N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane (CID 158640991) is N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane.
What is the SMILES notation for N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane?
The canonical SMILES for N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane is C.O=C(COc1ccccc1-c1nc(N(CC(=O)NCc2ccccc2)c2ccc3[nH]ncc3c2)c2ccccc2n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane?
The InChIKey is IAJNUVWCYWXDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N7O3.CH4/c47-36(40-22-27-11-3-1-4-12-27)25-46(30-19-20-33-29(21-30)24-42-45-33)39-31-15-7-9-17-34(31)43-38(44-39)32-16-8-10-18-35(32)49-26-37(48)41-23-28-13-5-2-6-14-28;/h1-21,24H,22-23,25-26H2,(H,40,47)(H,41,48)(H,42,45);1H4.
What are the key properties of N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane?
N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane has a molecular weight of 663.78 g/mol, XLogP of 6.96, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane is sourced from PubChem (CID 158640991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).