(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C19H24N2O3 — CID 57287044

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESC=CCN1N=C(c2ccc(OC)c(OC)c2)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H24N2O3/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/h4,9-10,12,14-15H,1,5-8,11H2,2-3H3/t14-,15+/m0/s1
InChIKeyWIOFCDPOPOOQNI-LSDHHAIUSA-N
MW328.41 g/mol
LogP3.24
Rot. Bonds5

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 57287044) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID57287044
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESC=CCN1N=C(c2ccc(OC)c(OC)c2)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H24N2O3/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/h4,9-10,12,14-15H,1,5-8,11H2,2-3H3/t14-,15+/m0/s1
InChIKeyWIOFCDPOPOOQNI-LSDHHAIUSA-N
XLogP3.24
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 18690918
2-(6-aminohexyl)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 11014562
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[4-(dimethylamino)butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 86755606
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(4-piperidin-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 70001882
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
CID 11058928
(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 57304196
methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate
CID 10939029
4-(3,4-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690910
sodium 6-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]hexanoate
CID 23672439
2-benzyl-4-(4-cyclopentyloxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10895319
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(4-imidazol-1-ylbutyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 86755622
4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690887

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 57287044) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is C=CCN1N=C(c2ccc(OC)c(OC)c2)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is WIOFCDPOPOOQNI-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H24N2O3/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/h4,9-10,12,14-15H,1,5-8,11H2,2-3H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 328.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-prop-2-enyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 57287044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).