About 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride
6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride (PubChem CID 158015426) has the molecular formula C24H25Cl2N5O
and a molecular weight of 470.40 g/mol. Its IUPAC name is 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride.
Molecular Properties
| Compound Name | 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride |
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| PubChem CID | 158015426 |
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| Molecular Formula | C24H25Cl2N5O |
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| Molecular Weight | 470.40 g/mol |
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| Exact Mass | 469.14 |
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| IUPAC Name | 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride |
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| SMILES | Cl.[C-]#[N+]c1ccc2c(N3CCC4(CC(O)C4)C3)nnc(NCc3ccc(C)c(Cl)c3)c2c1 |
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| InChI | InChI=1S/C24H24ClN5O.ClH/c1-15-3-4-16(9-21(15)25)13-27-22-20-10-17(26-2)5-6-19(20)23(29-28-22)30-8-7-24(14-30)11-18(31)12-24;/h3-6,9-10,18,31H,7-8,11-14H2,1H3,(H,27,28);1H |
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| InChIKey | RYHZQVIMNDNMFI-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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| TPSA | 65.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.40 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride?
The IUPAC name of 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride (CID 158015426) is 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride.
What is the SMILES notation for 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride?
The canonical SMILES for 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride is Cl.[C-]#[N+]c1ccc2c(N3CCC4(CC(O)C4)C3)nnc(NCc3ccc(C)c(Cl)c3)c2c1.
What is the InChIKey of 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride?
The InChIKey is RYHZQVIMNDNMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O.ClH/c1-15-3-4-16(9-21(15)25)13-27-22-20-10-17(26-2)5-6-19(20)23(29-28-22)30-8-7-24(14-30)11-18(31)12-24;/h3-6,9-10,18,31H,7-8,11-14H2,1H3,(H,27,28);1H.
What are the key properties of 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride?
6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride has a molecular weight of 470.40 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride is sourced from PubChem (CID 158015426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).