About 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride
2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (PubChem CID 45259293) has the molecular formula C36H33ClN4O5
and a molecular weight of 637.14 g/mol. Its IUPAC name is 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.
Molecular Properties
| Compound Name | 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride |
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| PubChem CID | 45259293 |
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| Molecular Formula | C36H33ClN4O5 |
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| Molecular Weight | 637.14 g/mol |
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| Exact Mass | 636.21 |
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| IUPAC Name | 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride |
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| SMILES | COc1cc2c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c(CO)c(CO)cc2cc1OC1CCCC1.Cl |
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| InChI | InChI=1S/C36H32N4O5.ClH/c1-44-31-18-29-24(16-32(31)45-26-8-2-3-9-26)15-25(20-41)30(21-42)34(29)22-12-14-38-33(17-22)40-36(43)28-11-5-4-10-27(28)35(39-40)23-7-6-13-37-19-23;/h4-7,10-19,26,41-42H,2-3,8-9,20-21H2,1H3;1H |
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| InChIKey | AHAQKHUBAAFMQK-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 119.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 637.14 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The IUPAC name of 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride (CID 45259293) is 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The canonical SMILES for 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is COc1cc2c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c(CO)c(CO)cc2cc1OC1CCCC1.Cl.
What is the InChIKey of 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
The InChIKey is AHAQKHUBAAFMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O5.ClH/c1-44-31-18-29-24(16-32(31)45-26-8-2-3-9-26)15-25(20-41)30(21-42)34(29)22-12-14-38-33(17-22)40-36(43)28-11-5-4-10-27(28)35(39-40)23-7-6-13-37-19-23;/h4-7,10-19,26,41-42H,2-3,8-9,20-21H2,1H3;1H.
What are the key properties of 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride?
2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride has a molecular weight of 637.14 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-cyclopentyloxy-2,3-bis(hydroxymethyl)-7-methoxynaphthalen-1-yl]-2-pyridinyl]-4-pyridin-3-ylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 45259293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).