4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine

C24H27N7O2 — CID 175599366

IUPAC4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
SMILESCOCOc1cc(-n2nccn2)ccc1-c1nnc(NC2CCCN(C)C2)c2ccccc12
InChIInChI=1S/C24H27N7O2/c1-30-13-5-6-17(15-30)27-24-20-8-4-3-7-19(20)23(28-29-24)21-10-9-18(31-25-11-12-26-31)14-22(21)33-16-32-2/h3-4,7-12,14,17H,5-6,13,15-16H2,1-2H3,(H,27,29)
InChIKeyINFWJYAQLSRBAO-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.37
Rot. Bonds7

About 4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine

4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine (PubChem CID 175599366) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine.

Molecular Properties

Compound Name4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
PubChem CID175599366
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
SMILESCOCOc1cc(-n2nccn2)ccc1-c1nnc(NC2CCCN(C)C2)c2ccccc12
InChIInChI=1S/C24H27N7O2/c1-30-13-5-6-17(15-30)27-24-20-8-4-3-7-19(20)23(28-29-24)21-10-9-18(31-25-11-12-26-31)14-22(21)33-16-32-2/h3-4,7-12,14,17H,5-6,13,15-16H2,1-2H3,(H,27,29)
InChIKeyINFWJYAQLSRBAO-UHFFFAOYSA-N
XLogP3.37
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine?
The IUPAC name of 4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine (CID 175599366) is 4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine.
What is the SMILES notation for 4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine?
The canonical SMILES for 4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine is COCOc1cc(-n2nccn2)ccc1-c1nnc(NC2CCCN(C)C2)c2ccccc12.
What is the InChIKey of 4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine?
The InChIKey is INFWJYAQLSRBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-30-13-5-6-17(15-30)27-24-20-8-4-3-7-19(20)23(28-29-24)21-10-9-18(31-25-11-12-26-31)14-22(21)33-16-32-2/h3-4,7-12,14,17H,5-6,13,15-16H2,1-2H3,(H,27,29).
What are the key properties of 4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine?
4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine has a molecular weight of 445.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine is sourced from PubChem (CID 175599366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).