1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine

C26H21Cl2N3O — CID 18381662

IUPAC1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1C#CCCCc1ccccc1
InChIInChI=1S/C26H21Cl2N3O/c1-32-26-13-12-19-22(20(26)11-7-3-6-10-18-8-4-2-5-9-18)15-30-31-25(19)14-21-23(27)16-29-17-24(21)28/h2,4-5,8-9,12-13,15-17H,3,6,10,14H2,1H3
InChIKeyAKOYRAGTUVPQDO-UHFFFAOYSA-N
MW462.38 g/mol
LogP6.31
Rot. Bonds6

About 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine

1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine (PubChem CID 18381662) has the molecular formula C26H21Cl2N3O and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine
PubChem CID18381662
Molecular FormulaC26H21Cl2N3O
Molecular Weight462.38 g/mol
Exact Mass461.11
IUPAC Name1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1C#CCCCc1ccccc1
InChIInChI=1S/C26H21Cl2N3O/c1-32-26-13-12-19-22(20(26)11-7-3-6-10-18-8-4-2-5-9-18)15-30-31-25(19)14-21-23(27)16-29-17-24(21)28/h2,4-5,8-9,12-13,15-17H,3,6,10,14H2,1H3
InChIKeyAKOYRAGTUVPQDO-UHFFFAOYSA-N
XLogP6.31
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine?
The IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine (CID 18381662) is 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine.
What is the SMILES notation for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine?
The canonical SMILES for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine is COc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1C#CCCCc1ccccc1.
What is the InChIKey of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine?
The InChIKey is AKOYRAGTUVPQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O/c1-32-26-13-12-19-22(20(26)11-7-3-6-10-18-8-4-2-5-9-18)15-30-31-25(19)14-21-23(27)16-29-17-24(21)28/h2,4-5,8-9,12-13,15-17H,3,6,10,14H2,1H3.
What are the key properties of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine?
1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine has a molecular weight of 462.38 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpent-1-ynyl)phthalazine is sourced from PubChem (CID 18381662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).