About 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide
6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 67138917) has the molecular formula C26H34FN5O3
and a molecular weight of 483.59 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide.
Molecular Properties
| Compound Name | 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide |
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| PubChem CID | 67138917 |
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| Molecular Formula | C26H34FN5O3 |
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| Molecular Weight | 483.59 g/mol |
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| Exact Mass | 483.26 |
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| IUPAC Name | 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide |
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| SMILES | [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)F)c1 |
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| InChI | InChI=1S/C26H34FN5O3/c1-26(2,27)19-9-15(10-21(31(6)7)23(19)35-8)22(33)14-32-13-16-11-20(30(4)5)18(25(34)29-3)12-17(16)24(32)28/h9-12,28H,13-14H2,1-8H3,(H,29,34)/b28-24- |
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| InChIKey | NKIRWXCTOFNAJW-COOPMVRXSA-N |
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| XLogP | 3.42 |
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| TPSA | 88.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.59 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 67138917) is 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)F)c1.
What is the InChIKey of 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is NKIRWXCTOFNAJW-COOPMVRXSA-N. The full InChI is InChI=1S/C26H34FN5O3/c1-26(2,27)19-9-15(10-21(31(6)7)23(19)35-8)22(33)14-32-13-16-11-20(30(4)5)18(25(34)29-3)12-17(16)24(32)28/h9-12,28H,13-14H2,1-8H3,(H,29,34)/b28-24-.
What are the key properties of 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 67138917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).