About 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 58910020) has the molecular formula C29H39N5O3
and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide.
Molecular Properties
| Compound Name | 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide |
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| PubChem CID | 58910020 |
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| Molecular Formula | C29H39N5O3 |
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| Molecular Weight | 505.66 g/mol |
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| Exact Mass | 505.31 |
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| IUPAC Name | 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-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(N2CCCC2)c(OC)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C29H39N5O3/c1-29(2,3)22-12-18(13-24(26(22)37-7)33-10-8-9-11-33)25(35)17-34-16-19-14-23(32(5)6)21(28(36)31-4)15-20(19)27(34)30/h12-15,30H,8-11,16-17H2,1-7H3,(H,31,36)/b30-27- |
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| InChIKey | WAZDCGSJVZHJMF-IKPAITLHSA-N |
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| XLogP | 4.04 |
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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 | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.66 |
| LogP ≤ 5 | 4.04 |
| 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 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 58910020) is 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2CCCC2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is WAZDCGSJVZHJMF-IKPAITLHSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-29(2,3)22-12-18(13-24(26(22)37-7)33-10-8-9-11-33)25(35)17-34-16-19-14-23(32(5)6)21(28(36)31-4)15-20(19)27(34)30/h12-15,30H,8-11,16-17H2,1-7H3,(H,31,36)/b30-27-.
What are the key properties of 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide?
2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 58910020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).