2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C22H33N3O3 — CID 11014562

IUPAC2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(CCCCCCN)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C22H33N3O3/c1-27-19-12-11-16(15-20(19)28-2)21-17-9-5-6-10-18(17)22(26)25(24-21)14-8-4-3-7-13-23/h11-12,15,17-18H,3-10,13-14,23H2,1-2H3
InChIKeyKWUKMXYLCKXYFJ-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.58
Rot. Bonds9

About 2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 11014562) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID11014562
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(CCCCCCN)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C22H33N3O3/c1-27-19-12-11-16(15-20(19)28-2)21-17-9-5-6-10-18(17)22(26)25(24-21)14-8-4-3-7-13-23/h11-12,15,17-18H,3-10,13-14,23H2,1-2H3
InChIKeyKWUKMXYLCKXYFJ-UHFFFAOYSA-N
XLogP3.58
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 11014562) is 2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(CCCCCCN)C(=O)C3CCCCC23)cc1OC.
What is the InChIKey of 2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is KWUKMXYLCKXYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-27-19-12-11-16(15-20(19)28-2)21-17-9-5-6-10-18(17)22(26)25(24-21)14-8-4-3-7-13-23/h11-12,15,17-18H,3-10,13-14,23H2,1-2H3.
What are the key properties of 2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 387.52 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 11014562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).