About 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride (PubChem CID 68919060) has the molecular formula C34H38Cl3N5O3
and a molecular weight of 671.07 g/mol. Its IUPAC name is 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride.
Molecular Properties
| Compound Name | 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride |
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| PubChem CID | 68919060 |
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| Molecular Formula | C34H38Cl3N5O3 |
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| Molecular Weight | 671.07 g/mol |
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| Exact Mass | 669.20 |
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| IUPAC Name | 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride |
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| SMILES | COc1ccc(-c2nnc(NC3CCN(Cc4ccc(OCc5ccncc5)cc4)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.Cl |
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| InChI | InChI=1S/C34H35N5O3.3ClH/c1-40-28-9-5-26(6-10-28)33-31-12-11-30(41-2)21-32(31)34(38-37-33)36-27-15-19-39(20-16-27)22-24-3-7-29(8-4-24)42-23-25-13-17-35-18-14-25;;;/h3-14,17-18,21,27H,15-16,19-20,22-23H2,1-2H3,(H,36,38);3*1H |
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| InChIKey | GLGWUFLDGFZMBO-UHFFFAOYSA-N |
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| XLogP | 7.63 |
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| TPSA | 81.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 671.07 |
| LogP ≤ 5 | 7.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
The IUPAC name of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride (CID 68919060) is 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride.
What is the SMILES notation for 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
The canonical SMILES for 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride is COc1ccc(-c2nnc(NC3CCN(Cc4ccc(OCc5ccncc5)cc4)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.Cl.
What is the InChIKey of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
The InChIKey is GLGWUFLDGFZMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3.3ClH/c1-40-28-9-5-26(6-10-28)33-31-12-11-30(41-2)21-32(31)34(38-37-33)36-27-15-19-39(20-16-27)22-24-3-7-29(8-4-24)42-23-25-13-17-35-18-14-25;;;/h3-14,17-18,21,27H,15-16,19-20,22-23H2,1-2H3,(H,36,38);3*1H.
What are the key properties of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride has a molecular weight of 671.07 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride is sourced from PubChem (CID 68919060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).