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

C19H26N2O3 — CID 10871243

IUPAC4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCCCN1N=C(c2ccc(OC)c(OC)c2)C2CCCCC2C1=O
InChIInChI=1S/C19H26N2O3/c1-4-11-21-19(22)15-8-6-5-7-14(15)18(20-21)13-9-10-16(23-2)17(12-13)24-3/h9-10,12,14-15H,4-8,11H2,1-3H3
InChIKeyOEGSOWUEEMPITO-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.47
Rot. Bonds5

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

4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 10871243) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID10871243
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCCCN1N=C(c2ccc(OC)c(OC)c2)C2CCCCC2C1=O
InChIInChI=1S/C19H26N2O3/c1-4-11-21-19(22)15-8-6-5-7-14(15)18(20-21)13-9-10-16(23-2)17(12-13)24-3/h9-10,12,14-15H,4-8,11H2,1-3H3
InChIKeyOEGSOWUEEMPITO-UHFFFAOYSA-N
XLogP3.47
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 10871243) is 4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is CCCN1N=C(c2ccc(OC)c(OC)c2)C2CCCCC2C1=O.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is OEGSOWUEEMPITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-4-11-21-19(22)15-8-6-5-7-14(15)18(20-21)13-9-10-16(23-2)17(12-13)24-3/h9-10,12,14-15H,4-8,11H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 330.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-propyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 10871243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).