About 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one
7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 51363799) has the molecular formula C27H29N5O4
and a molecular weight of 487.56 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one |
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| PubChem CID | 51363799 |
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| Molecular Formula | C27H29N5O4 |
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| Molecular Weight | 487.56 g/mol |
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| Exact Mass | 487.22 |
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| IUPAC Name | 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one |
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| SMILES | COc1ccc(N2CCN(C(=O)Cn3cnc4c(-c5cccc(OC)c5)cn(C)c4c3=O)CC2)cc1 |
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| InChI | InChI=1S/C27H29N5O4/c1-29-16-23(19-5-4-6-22(15-19)36-3)25-26(29)27(34)32(18-28-25)17-24(33)31-13-11-30(12-14-31)20-7-9-21(35-2)10-8-20/h4-10,15-16,18H,11-14,17H2,1-3H3 |
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| InChIKey | SCCZHOAUONVLEK-UHFFFAOYSA-N |
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| XLogP | 2.77 |
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| TPSA | 81.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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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 | 487.56 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one (CID 51363799) is 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one is COc1ccc(N2CCN(C(=O)Cn3cnc4c(-c5cccc(OC)c5)cn(C)c4c3=O)CC2)cc1.
What is the InChIKey of 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is SCCZHOAUONVLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-29-16-23(19-5-4-6-22(15-19)36-3)25-26(29)27(34)32(18-28-25)17-24(33)31-13-11-30(12-14-31)20-7-9-21(35-2)10-8-20/h4-10,15-16,18H,11-14,17H2,1-3H3.
What are the key properties of 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 487.56 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 51363799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).