(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C23H26N4O3 — CID 46227291

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C/C=C/Cn3ccnc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C23H26N4O3/c1-29-20-10-9-17(15-21(20)30-2)22-18-7-3-4-8-19(18)23(28)27(25-22)13-6-5-12-26-14-11-24-16-26/h3-6,9-11,14-16,18-19H,7-8,12-13H2,1-2H3/b6-5+/t18-,19+/m0/s1
InChIKeyIGHBBDMZIFZXDF-OBNUAKFSSA-N
MW406.49 g/mol
LogP3.29
Rot. Bonds7

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 46227291) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID46227291
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C/C=C/Cn3ccnc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C23H26N4O3/c1-29-20-10-9-17(15-21(20)30-2)22-18-7-3-4-8-19(18)23(28)27(25-22)13-6-5-12-26-14-11-24-16-26/h3-6,9-11,14-16,18-19H,7-8,12-13H2,1-2H3/b6-5+/t18-,19+/m0/s1
InChIKeyIGHBBDMZIFZXDF-OBNUAKFSSA-N
XLogP3.29
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 46227291) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C/C=C/Cn3ccnc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is IGHBBDMZIFZXDF-OBNUAKFSSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-29-20-10-9-17(15-21(20)30-2)22-18-7-3-4-8-19(18)23(28)27(25-22)13-6-5-12-26-14-11-24-16-26/h3-6,9-11,14-16,18-19H,7-8,12-13H2,1-2H3/b6-5+/t18-,19+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 406.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[(E)-4-imidazol-1-ylbut-2-enyl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 46227291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).