About 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride
1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride (PubChem CID 23063005) has the molecular formula C30H33ClN4O3
and a molecular weight of 533.07 g/mol. Its IUPAC name is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride.
Molecular Properties
| Compound Name | 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride |
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| PubChem CID | 23063005 |
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| Molecular Formula | C30H33ClN4O3 |
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| Molecular Weight | 533.07 g/mol |
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| Exact Mass | 532.22 |
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| IUPAC Name | 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride |
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| SMILES | Cl.O=C(Cn1c(=O)n(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21)N1CCOCC1 |
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| InChI | InChI=1S/C30H32N4O3.ClH/c35-28(32-15-17-37-18-16-32)20-33-25-9-1-2-10-26(25)34(30(33)36)23-11-13-31(14-12-23)27-19-22-7-3-5-21-6-4-8-24(27)29(21)22;/h1-10,23,27H,11-20H2;1H |
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| InChIKey | YOKHRKNKLYVHHH-UHFFFAOYSA-N |
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| XLogP | 4.17 |
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| TPSA | 59.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.07 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride?
The IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride (CID 23063005) is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride?
The canonical SMILES for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride is Cl.O=C(Cn1c(=O)n(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21)N1CCOCC1.
What is the InChIKey of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride?
The InChIKey is YOKHRKNKLYVHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3.ClH/c35-28(32-15-17-37-18-16-32)20-33-25-9-1-2-10-26(25)34(30(33)36)23-11-13-31(14-12-23)27-19-22-7-3-5-21-6-4-8-24(27)29(21)22;/h1-10,23,27H,11-20H2;1H.
What are the key properties of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride?
1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride has a molecular weight of 533.07 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 23063005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).