About [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate
[3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate (PubChem CID 162644314) has the molecular formula C33H35N3O5
and a molecular weight of 553.66 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate.
Molecular Properties
| Compound Name | [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate |
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| PubChem CID | 162644314 |
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| Molecular Formula | C33H35N3O5 |
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| Molecular Weight | 553.66 g/mol |
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| Exact Mass | 553.26 |
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| IUPAC Name | [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate |
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| SMILES | COc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3c4ccccc4c4ccccc4n23)cc1 |
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| InChI | InChI=1S/C33H35N3O5/c1-20(2)34-32(37)40-18-27-28(19-41-33(38)35-21(3)4)31-26-12-7-6-10-24(26)25-11-8-9-13-29(25)36(31)30(27)22-14-16-23(39-5)17-15-22/h6-17,20-21H,18-19H2,1-5H3,(H,34,37)(H,35,38) |
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| InChIKey | OUKVFGWIRGWGSQ-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 90.30 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.66 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate (CID 162644314) is [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate is COc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3c4ccccc4c4ccccc4n23)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is OUKVFGWIRGWGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-20(2)34-32(37)40-18-27-28(19-41-33(38)35-21(3)4)31-26-12-7-6-10-24(26)25-11-8-9-13-29(25)36(31)30(27)22-14-16-23(39-5)17-15-22/h6-17,20-21H,18-19H2,1-5H3,(H,34,37)(H,35,38).
What are the key properties of [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate?
[3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 553.66 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1-(propan-2-ylcarbamoyloxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 162644314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).