About 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one
1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123068) has the molecular formula C35H38N4O4
and a molecular weight of 578.71 g/mol. Its IUPAC name is 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one.
Molecular Properties
| Compound Name | 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one |
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| PubChem CID | 135123068 |
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| Molecular Formula | C35H38N4O4 |
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| Molecular Weight | 578.71 g/mol |
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| Exact Mass | 578.29 |
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| IUPAC Name | 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one |
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| SMILES | COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4c(OC)cnn4-c4ccccc4)cc(OC4CCN(C)CC4)c32)cc1 |
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| InChI | InChI=1S/C35H38N4O4/c1-37-18-14-28(15-19-37)43-30-21-25(32-31(42-3)22-36-39(32)26-8-5-4-6-9-26)20-29-33(30)38(34(40)35(29)16-7-17-35)23-24-10-12-27(41-2)13-11-24/h4-6,8-13,20-22,28H,7,14-19,23H2,1-3H3 |
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| InChIKey | GBGMHBLPTPNHBF-UHFFFAOYSA-N |
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| XLogP | 6.00 |
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| TPSA | 69.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.71 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one (CID 135123068) is 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4c(OC)cnn4-c4ccccc4)cc(OC4CCN(C)CC4)c32)cc1.
What is the InChIKey of 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is GBGMHBLPTPNHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-37-18-14-28(15-19-37)43-30-21-25(32-31(42-3)22-36-39(32)26-8-5-4-6-9-26)20-29-33(30)38(34(40)35(29)16-7-17-35)23-24-10-12-27(41-2)13-11-24/h4-6,8-13,20-22,28H,7,14-19,23H2,1-3H3.
What are the key properties of 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one?
1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 578.71 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methoxyphenyl)methyl]-5'-(4-methoxy-1-phenylpyrazol-5-yl)-7'-(1-methylpiperidin-4-yl)oxyspiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).